5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid

C29H24FN3O3 — CID 126659358

IUPAC5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
SMILESN#Cc1ccc(CNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)cc1
InChIInChI=1S/C29H24FN3O3/c30-25-12-9-21(10-13-25)28-22(3-1-2-4-27(34)35)15-24-16-23(11-14-26(24)33-28)29(36)32-18-20-7-5-19(17-31)6-8-20/h5-16H,1-4,18H2,(H,32,36)(H,34,35)
InChIKeyFCASMIDXJMRTMG-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.64
Rot. Bonds9

About 5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid

5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid (PubChem CID 126659358) has the molecular formula C29H24FN3O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
PubChem CID126659358
Molecular FormulaC29H24FN3O3
Molecular Weight481.53 g/mol
Exact Mass481.18
IUPAC Name5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
SMILESN#Cc1ccc(CNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)cc1
InChIInChI=1S/C29H24FN3O3/c30-25-12-9-21(10-13-25)28-22(3-1-2-4-27(34)35)15-24-16-23(11-14-26(24)33-28)29(36)32-18-20-7-5-19(17-31)6-8-20/h5-16H,1-4,18H2,(H,32,36)(H,34,35)
InChIKeyFCASMIDXJMRTMG-UHFFFAOYSA-N
XLogP5.64
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817
5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 77396848
5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57411737
5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 126640576
5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 76526732
5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411037
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide
CID 126659186
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 147316365

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid (CID 126659358) is 5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid is N#Cc1ccc(CNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)cc1.
What is the InChIKey of 5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The InChIKey is FCASMIDXJMRTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O3/c30-25-12-9-21(10-13-25)28-22(3-1-2-4-27(34)35)15-24-16-23(11-14-26(24)33-28)29(36)32-18-20-7-5-19(17-31)6-8-20/h5-16H,1-4,18H2,(H,32,36)(H,34,35).
What are the key properties of 5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid has a molecular weight of 481.53 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 126659358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).