4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid

C27H29ClF3NO4 — CID 161054427

IUPAC4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid
SMILESCC(C)C1=CN(c2ccc(C(=O)O)cc2)C(=O)C[C@@]1(C)c1ccc(OCC(C)(C)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C27H29ClF3NO4/c1-16(2)20-14-32(19-9-6-17(7-10-19)24(34)35)23(33)13-26(20,5)18-8-11-22(21(28)12-18)36-15-25(3,4)27(29,30)31/h6-12,14,16H,13,15H2,1-5H3,(H,34,35)/t26-/m0/s1
InChIKeyUCOBRBQVAVKHCS-SANMLTNESA-N
MW523.98 g/mol
LogP7.24
Rot. Bonds7

About 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid

4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid (PubChem CID 161054427) has the molecular formula C27H29ClF3NO4 and a molecular weight of 523.98 g/mol. Its IUPAC name is 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid
PubChem CID161054427
Molecular FormulaC27H29ClF3NO4
Molecular Weight523.98 g/mol
Exact Mass523.17
IUPAC Name4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid
SMILESCC(C)C1=CN(c2ccc(C(=O)O)cc2)C(=O)C[C@@]1(C)c1ccc(OCC(C)(C)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C27H29ClF3NO4/c1-16(2)20-14-32(19-9-6-17(7-10-19)24(34)35)23(33)13-26(20,5)18-8-11-22(21(28)12-18)36-15-25(3,4)27(29,30)31/h6-12,14,16H,13,15H2,1-5H3,(H,34,35)/t26-/m0/s1
InChIKeyUCOBRBQVAVKHCS-SANMLTNESA-N
XLogP7.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic 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

4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid
CID 158915815
4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid
CID 152886967
3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 149110311
4-[2-[(4R)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]benzoic acid
CID 162219620
1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid
CID 147399849
2-[2-[(4R)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]benzoic acid
CID 149050057
4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid
CID 159785649
3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 146709374
3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 159717487
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid
CID 121465716
3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 158949780
3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 149402810

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid (CID 161054427) is 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid is CC(C)C1=CN(c2ccc(C(=O)O)cc2)C(=O)C[C@@]1(C)c1ccc(OCC(C)(C)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid?
The InChIKey is UCOBRBQVAVKHCS-SANMLTNESA-N. The full InChI is InChI=1S/C27H29ClF3NO4/c1-16(2)20-14-32(19-9-6-17(7-10-19)24(34)35)23(33)13-26(20,5)18-8-11-22(21(28)12-18)36-15-25(3,4)27(29,30)31/h6-12,14,16H,13,15H2,1-5H3,(H,34,35)/t26-/m0/s1.
What are the key properties of 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid?
4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid has a molecular weight of 523.98 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid is sourced from PubChem (CID 161054427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).