N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide

C33H26F3N3O2 — CID 59711004

IUPACN-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C33H26F3N3O2/c1-20-7-9-22(10-8-20)21(2)37-31(40)25-13-17-29-24(19-25)14-18-30(38-29)39-32(41)28-6-4-3-5-27(28)23-11-15-26(16-12-23)33(34,35)36/h3-19,21H,1-2H3,(H,37,40)(H,38,39,41)/t21-/m1/s1
InChIKeyANLAOUHHIMWXBY-OAQYLSRUSA-N
MW553.58 g/mol
LogP7.97
Rot. Bonds6

About N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide

N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (PubChem CID 59711004) has the molecular formula C33H26F3N3O2 and a molecular weight of 553.58 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
PubChem CID59711004
Molecular FormulaC33H26F3N3O2
Molecular Weight553.58 g/mol
Exact Mass553.20
IUPAC NameN-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C33H26F3N3O2/c1-20-7-9-22(10-8-20)21(2)37-31(40)25-13-17-29-24(19-25)14-18-30(38-29)39-32(41)28-6-4-3-5-27(28)23-11-15-26(16-12-23)33(34,35)36/h3-19,21H,1-2H3,(H,37,40)(H,38,39,41)/t21-/m1/s1
InChIKeyANLAOUHHIMWXBY-OAQYLSRUSA-N
XLogP7.97
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide with MolForge

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Related Compounds

methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
CID 59710991
methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
CID 59711001
N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 160909901
N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 157208298
N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 154281432
N-quinolin-2-yl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 69267048
N-(6-formylquinolin-2-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59710980
N-propan-2-yl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10277298
N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
CID 91021047
benzyl 2-[[2-(4-methylphenyl)benzoyl]amino]quinoline-6-carboxylate
CID 69266416
N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
CID 90876007
N-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 167940984

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (CID 59711004) is N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is Cc1ccc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The InChIKey is ANLAOUHHIMWXBY-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H26F3N3O2/c1-20-7-9-22(10-8-20)21(2)37-31(40)25-13-17-29-24(19-25)14-18-30(38-29)39-32(41)28-6-4-3-5-27(28)23-11-15-26(16-12-23)33(34,35)36/h3-19,21H,1-2H3,(H,37,40)(H,38,39,41)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 553.58 g/mol, XLogP of 7.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 59711004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).