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3-{[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
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ChemBase ID:
160769
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Molecular Formular:
C23H21F7N4O3
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Molecular Mass:
534.4266624
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Monoisotopic Mass:
534.15018809
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SMILES and InChIs
SMILES:
N1(CCO[C@@H]([C@H]1c1ccc(cc1)F)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1[nH]c(=O)[nH]n1
Canonical SMILES:
Fc1ccc(cc1)[C@@H]1[C@H](OCCN1Cc1n[nH]c(=O)[nH]1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI:
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19-,20-/m1/s1
InChIKey:
ATALOFNDEOCMKK-TVNIXMEMSA-N
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Cite this record
CBID:160769 http://www.chembase.cn/molecule-160769.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
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IUPAC Traditional name
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5-{[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
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Synonyms
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5-[[(2R,3R)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one
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(R,R,R)-Aprepitant
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.646593
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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5.211254
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LogD (pH = 7.4)
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5.2134037
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Log P
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5.215729
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Molar Refractivity
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116.9282 cm3
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Polarizability
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43.315456 Å3
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Polar Surface Area
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75.19 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
A729785
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The (R,R,R)-enantiomer of Aprepitant (A729800), the key intermediate of Aprepitant in bulk drug and formulation samples of Aprepitant. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Chawla, S., et al.: Cancer, 97, 2290 (2003)
- • Huskey, S., et al.: Drug Metab. Dispos., 31, 785 (2003)
- • Warr, D., et al.: Eur. J. Cancer, 41, 1278 (2003)
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PATENTS
PATENTS
PubChem Patent
Google Patent