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

C28H25FN2O3 — CID 57411149

IUPAC5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)NCc3ccccc3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C28H25FN2O3/c29-24-13-10-20(11-14-24)27-21(8-4-5-9-26(32)33)16-23-17-22(12-15-25(23)31-27)28(34)30-18-19-6-2-1-3-7-19/h1-3,6-7,10-17H,4-5,8-9,18H2,(H,30,34)(H,32,33)
InChIKeyHYPNWOSYUKFHKR-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.77
Rot. Bonds9

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

5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid (PubChem CID 57411149) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
PubChem CID57411149
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)NCc3ccccc3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C28H25FN2O3/c29-24-13-10-20(11-14-24)27-21(8-4-5-9-26(32)33)16-23-17-22(12-15-25(23)31-27)28(34)30-18-19-6-2-1-3-7-19/h1-3,6-7,10-17H,4-5,8-9,18H2,(H,30,34)(H,32,33)
InChIKeyHYPNWOSYUKFHKR-UHFFFAOYSA-N
XLogP5.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 126659358
5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57411737
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-[(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-[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
5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410300
5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid
CID 57411270
5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 126640576

Frequently Asked Questions

What is the IUPAC name of 5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid (CID 57411149) is 5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(C(=O)NCc3ccccc3)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The InChIKey is HYPNWOSYUKFHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3/c29-24-13-10-20(11-14-24)27-21(8-4-5-9-26(32)33)16-23-17-22(12-15-25(23)31-27)28(34)30-18-19-6-2-1-3-7-19/h1-3,6-7,10-17H,4-5,8-9,18H2,(H,30,34)(H,32,33).
What are the key properties of 5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid has a molecular weight of 456.52 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 57411149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).