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3-(but-2-yn-1-yl)-5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

ChemBase ID: 340639
Molecular Formular: C26H26ClF2N3O2
Molecular Mass: 485.9533464
Monoisotopic Mass: 485.16816121
SMILES and InChIs

SMILES:
N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(F)cccc2Cl)CC1)CC#CC
Canonical SMILES:
CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1c(F)cccc1Cl
InChI:
InChI=1S/C26H26ClF2N3O2/c1-2-3-12-32-24(33)26(30-25(32)34,16-18-6-4-7-20(28)15-18)19-10-13-31(14-11-19)17-21-22(27)8-5-9-23(21)29/h4-9,15,19H,10-14,16-17H2,1H3,(H,30,34)
InChIKey:
UJHOTCDMLWKNOH-UHFFFAOYSA-N

Cite this record

CBID:340639 http://www.chembase.cn/molecule-340639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(but-2-yn-1-yl)-5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
IUPAC Traditional name
3-(but-2-yn-1-yl)-5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
Synonyms
3-(2-butyn-1-yl)-5-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-5-(3-fluorobenzyl)-2,4-imidazolidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13906721 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.7089405  H Acceptors
H Donor LogD (pH = 5.5) 3.498029 
LogD (pH = 7.4) 5.0087028  Log P 5.240346 
Molar Refractivity 128.2207 cm3 Polarizability 48.343555 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.46  LOG S -6.18 
Polar Surface Area 52.65 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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