(3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid

C23H23Cl2F2NO3 — CID 52918822

IUPAC(3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid
SMILESC[C@@H](CC(=O)O)c1ccc(Cl)c(NC(=O)C(c2ccc(Cl)cc2)C2CCCC2(F)F)c1
InChIInChI=1S/C23H23Cl2F2NO3/c1-13(11-20(29)30)15-6-9-18(25)19(12-15)28-22(31)21(14-4-7-16(24)8-5-14)17-3-2-10-23(17,26)27/h4-9,12-13,17,21H,2-3,10-11H2,1H3,(H,28,31)(H,29,30)/t13-,17?,21?/m0/s1
InChIKeyUTSJBBZNTIWJOI-QQSSALGJSA-N
MW470.34 g/mol
LogP6.73
Rot. Bonds7

About (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid

(3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid (PubChem CID 52918822) has the molecular formula C23H23Cl2F2NO3 and a molecular weight of 470.34 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid
PubChem CID52918822
Molecular FormulaC23H23Cl2F2NO3
Molecular Weight470.34 g/mol
Exact Mass469.10
IUPAC Name(3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid
SMILESC[C@@H](CC(=O)O)c1ccc(Cl)c(NC(=O)C(c2ccc(Cl)cc2)C2CCCC2(F)F)c1
InChIInChI=1S/C23H23Cl2F2NO3/c1-13(11-20(29)30)15-6-9-18(25)19(12-15)28-22(31)21(14-4-7-16(24)8-5-14)17-3-2-10-23(17,26)27/h4-9,12-13,17,21H,2-3,10-11H2,1H3,(H,28,31)(H,29,30)/t13-,17?,21?/m0/s1
InChIKeyUTSJBBZNTIWJOI-QQSSALGJSA-N
XLogP6.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetic acid
CID 58288424
2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate
CID 118102571
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020
(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid
CID 118106662
1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 150399646
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402
3-[4-chloro-3-(2-fluorophenyl)phenyl]butanoic acid
CID 82543264
(2R)-2-(4-chlorophenyl)-2-cyclopentyl-N-[2-fluoro-5-[(1-methylcyclopropyl)methyl]phenyl]acetamide
CID 67957933
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
CID 166473400

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid (CID 52918822) is (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid is C[C@@H](CC(=O)O)c1ccc(Cl)c(NC(=O)C(c2ccc(Cl)cc2)C2CCCC2(F)F)c1.
What is the InChIKey of (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid?
The InChIKey is UTSJBBZNTIWJOI-QQSSALGJSA-N. The full InChI is InChI=1S/C23H23Cl2F2NO3/c1-13(11-20(29)30)15-6-9-18(25)19(12-15)28-22(31)21(14-4-7-16(24)8-5-14)17-3-2-10-23(17,26)27/h4-9,12-13,17,21H,2-3,10-11H2,1H3,(H,28,31)(H,29,30)/t13-,17?,21?/m0/s1.
What are the key properties of (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid?
(3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid has a molecular weight of 470.34 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 52918822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).