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1148113-53-4 molecular structure
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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

ChemBase ID: 160769
Molecular Formular: C23H21F7N4O3
Molecular Mass: 534.4266624
Monoisotopic Mass: 534.15018809
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

Cite this record

CBID:160769 http://www.chembase.cn/molecule-160769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
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
(R,R,R)-Aprepitant
CAS Number
1148113-53-4
PubChem SID
162254904
PubChem CID
46868004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A729785 external link Add to cart
PubChem 46868004 external link
Data Source Data ID Price
TRC
A729785 external link Add to cart Please log in.
Data Source Data ID
PubChem 46868004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.646593  H Acceptors
H Donor LogD (pH = 5.5) 5.211254 
LogD (pH = 7.4) 5.2134037  Log P 5.215729 
Molar Refractivity 116.9282 cm3 Polarizability 43.315456 Å3
Polar Surface Area 75.19 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A729785 external link
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 IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle 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

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INTERNET

INTERNET

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