2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide

C30H28FN3O3 — CID 126659186

IUPAC2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)N=O)cc3c2)cc1
InChIInChI=1S/C30H28FN3O3/c1-19-7-9-21(10-8-19)20(2)32-30(36)24-13-16-27-25(18-24)17-23(5-3-4-6-28(35)34-37)29(33-27)22-11-14-26(31)15-12-22/h7-18,20H,3-6H2,1-2H3,(H,32,36)/t20-/m0/s1
InChIKeyJTFVEXNBKCNAJR-FQEVSTJZSA-N
MW497.57 g/mol
LogP6.85
Rot. Bonds9

About 2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide

2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide (PubChem CID 126659186) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide
PubChem CID126659186
Molecular FormulaC30H28FN3O3
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Name2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)N=O)cc3c2)cc1
InChIInChI=1S/C30H28FN3O3/c1-19-7-9-21(10-8-19)20(2)32-30(36)24-13-16-27-25(18-24)17-23(5-3-4-6-28(35)34-37)29(33-27)22-11-14-26(31)15-12-22/h7-18,20H,3-6H2,1-2H3,(H,32,36)/t20-/m0/s1
InChIKeyJTFVEXNBKCNAJR-FQEVSTJZSA-N
XLogP6.85
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 77396848
5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
6-(4-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 93070978
3,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 94195982
5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid
CID 126659188
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 94018670
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 46771208
3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide
CID 50826661
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
N-[1-(4-fluorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 17474302

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide (CID 126659186) is 2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide is Cc1ccc([C@H](C)NC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)N=O)cc3c2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide?
The InChIKey is JTFVEXNBKCNAJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-19-7-9-21(10-8-19)20(2)32-30(36)24-13-16-27-25(18-24)17-23(5-3-4-6-28(35)34-37)29(33-27)22-11-14-26(31)15-12-22/h7-18,20H,3-6H2,1-2H3,(H,32,36)/t20-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide?
2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide is sourced from PubChem (CID 126659186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).