4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid

C28H34FNO3 — CID 158915815

IUPAC4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-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(CCC(C)(C)C)c(F)c1
InChIInChI=1S/C28H34FNO3/c1-18(2)23-17-30(22-11-8-20(9-12-22)26(32)33)25(31)16-28(23,6)21-10-7-19(24(29)15-21)13-14-27(3,4)5/h7-12,15,17-18H,13-14,16H2,1-6H3,(H,32,33)/t28-/m0/s1
InChIKeyJHFFMMCEKAQYHK-NDEPHWFRSA-N
MW451.58 g/mol
LogP6.74
Rot. Bonds6

About 4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid

4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid (PubChem CID 158915815) has the molecular formula C28H34FNO3 and a molecular weight of 451.58 g/mol. Its IUPAC name is 4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid
PubChem CID158915815
Molecular FormulaC28H34FNO3
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-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(CCC(C)(C)C)c(F)c1
InChIInChI=1S/C28H34FNO3/c1-18(2)23-17-30(22-11-8-20(9-12-22)26(32)33)25(31)16-28(23,6)21-10-7-19(24(29)15-21)13-14-27(3,4)5/h7-12,15,17-18H,13-14,16H2,1-6H3,(H,32,33)/t28-/m0/s1
InChIKeyJHFFMMCEKAQYHK-NDEPHWFRSA-N
XLogP6.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
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
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
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
5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid
CID 121465648
6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid
CID 157175226
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
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
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid
CID 121465719
3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465693
4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
CID 121467408

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid?
The IUPAC name of 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) is 4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-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(CCC(C)(C)C)c(F)c1.
What is the InChIKey of 4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid?
The InChIKey is JHFFMMCEKAQYHK-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H34FNO3/c1-18(2)23-17-30(22-11-8-20(9-12-22)26(32)33)25(31)16-28(23,6)21-10-7-19(24(29)15-21)13-14-27(3,4)5/h7-12,15,17-18H,13-14,16H2,1-6H3,(H,32,33)/t28-/m0/s1.
What are the key properties of 4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid?
4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid has a molecular weight of 451.58 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid is sourced from PubChem (CID 158915815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).