3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid

C30H30ClFN2O4 — CID 143284727

IUPAC3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid
SMILESCCN(C(=O)[C@H]1CCN(C(=O)c2ccc(CC(C)(C)C(=O)O)c(F)c2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C30H30ClFN2O4/c1-4-33(22-13-11-21(31)12-14-22)28(36)24-15-16-34(26-8-6-5-7-23(24)26)27(35)19-9-10-20(25(32)17-19)18-30(2,3)29(37)38/h5-14,17,24H,4,15-16,18H2,1-3H3,(H,37,38)/t24-/m0/s1
InChIKeyVUDZSKSSZFBSRW-DEOSSOPVSA-N
MW537.03 g/mol
LogP6.32
Rot. Bonds7

About 3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid

3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid (PubChem CID 143284727) has the molecular formula C30H30ClFN2O4 and a molecular weight of 537.03 g/mol. Its IUPAC name is 3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid
PubChem CID143284727
Molecular FormulaC30H30ClFN2O4
Molecular Weight537.03 g/mol
Exact Mass536.19
IUPAC Name3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid
SMILESCCN(C(=O)[C@H]1CCN(C(=O)c2ccc(CC(C)(C)C(=O)O)c(F)c2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C30H30ClFN2O4/c1-4-33(22-13-11-21(31)12-14-22)28(36)24-15-16-34(26-8-6-5-7-23(24)26)27(35)19-9-10-20(25(32)17-19)18-30(2,3)29(37)38/h5-14,17,24H,4,15-16,18H2,1-3H3,(H,37,38)/t24-/m0/s1
InChIKeyVUDZSKSSZFBSRW-DEOSSOPVSA-N
XLogP6.32
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.03
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid
CID 143284792
5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid
CID 58732786
ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate
CID 143284843
N-(4-chlorophenyl)-N-ethyl-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165901
3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid
CID 143284775
4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 140509528
4-[4-[4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 67164811
(2R,4R)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165711
2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid
CID 58732779
N-(4-chlorophenyl)-N-ethyl-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165820
(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 58732771
1-[2-(4-chlorophenyl)acetyl]-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 113006703

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid (CID 143284727) is 3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid is CCN(C(=O)[C@H]1CCN(C(=O)c2ccc(CC(C)(C)C(=O)O)c(F)c2)c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid?
The InChIKey is VUDZSKSSZFBSRW-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30ClFN2O4/c1-4-33(22-13-11-21(31)12-14-22)28(36)24-15-16-34(26-8-6-5-7-23(24)26)27(35)19-9-10-20(25(32)17-19)18-30(2,3)29(37)38/h5-14,17,24H,4,15-16,18H2,1-3H3,(H,37,38)/t24-/m0/s1.
What are the key properties of 3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid?
3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid has a molecular weight of 537.03 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 143284727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).