2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

C31H25ClF3N3O3 — CID 155113774

IUPAC2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESNc1ccc(C2C(C(=O)Nc3ccc(CO)c(C(F)(F)F)c3)Cc3ccccc3N2C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C31H25ClF3N3O3/c32-26-7-3-2-6-23(26)30(41)38-27-8-4-1-5-19(27)15-24(28(38)18-9-12-21(36)13-10-18)29(40)37-22-14-11-20(17-39)25(16-22)31(33,34)35/h1-14,16,24,28,39H,15,17,36H2,(H,37,40)
InChIKeyQFKWMEPFXXTQBM-UHFFFAOYSA-N
MW580.01 g/mol
LogP6.63
Rot. Bonds5

About 2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155113774) has the molecular formula C31H25ClF3N3O3 and a molecular weight of 580.01 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155113774
Molecular FormulaC31H25ClF3N3O3
Molecular Weight580.01 g/mol
Exact Mass579.15
IUPAC Name2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESNc1ccc(C2C(C(=O)Nc3ccc(CO)c(C(F)(F)F)c3)Cc3ccccc3N2C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C31H25ClF3N3O3/c32-26-7-3-2-6-23(26)30(41)38-27-8-4-1-5-19(27)15-24(28(38)18-9-12-21(36)13-10-18)29(40)37-22-14-11-20(17-39)25(16-22)31(33,34)35/h1-14,16,24,28,39H,15,17,36H2,(H,37,40)
InChIKeyQFKWMEPFXXTQBM-UHFFFAOYSA-N
XLogP6.63
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.01
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-1-(2-chlorobenzoyl)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;bis((2R,3S)-1-(2-chlorobenzoyl)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide);methyl thiohypofluorite
CID 163443229
(3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 166907643
tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate
CID 155122279
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099016
(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide
CID 163525595
(3R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529126
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide
CID 166907751
1-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(furan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109134945
1-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137304
tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 46214621
(8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 89079045

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of 2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155113774) is 2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for 2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for 2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is Nc1ccc(C2C(C(=O)Nc3ccc(CO)c(C(F)(F)F)c3)Cc3ccccc3N2C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is QFKWMEPFXXTQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3N3O3/c32-26-7-3-2-6-23(26)30(41)38-27-8-4-1-5-19(27)15-24(28(38)18-9-12-21(36)13-10-18)29(40)37-22-14-11-20(17-39)25(16-22)31(33,34)35/h1-14,16,24,28,39H,15,17,36H2,(H,37,40).
What are the key properties of 2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 580.01 g/mol, XLogP of 6.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155113774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).