methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate

C25H17F3N2O3 — CID 59711001

IUPACmethyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C25H17F3N2O3/c1-33-24(32)17-8-12-21-16(14-17)9-13-22(29-21)30-23(31)20-5-3-2-4-19(20)15-6-10-18(11-7-15)25(26,27)28/h2-14H,1H3,(H,29,30,31)
InChIKeyXUOYKEZNUDNKOQ-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.96
Rot. Bonds4

About methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate

methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate (PubChem CID 59711001) has the molecular formula C25H17F3N2O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
PubChem CID59711001
Molecular FormulaC25H17F3N2O3
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Namemethyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C25H17F3N2O3/c1-33-24(32)17-8-12-21-16(14-17)9-13-22(29-21)30-23(31)20-5-3-2-4-19(20)15-6-10-18(11-7-15)25(26,27)28/h2-14H,1H3,(H,29,30,31)
InChIKeyXUOYKEZNUDNKOQ-UHFFFAOYSA-N
XLogP5.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
N-quinolin-2-yl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 69267048
N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 160909901
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 59711004
N-(6-formylquinolin-2-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59710980
N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 157208298
benzyl 2-[[2-(4-methylphenyl)benzoyl]amino]quinoline-6-carboxylate
CID 69266416
N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 154281432
benzyl 2-[[2-(4-ethoxyphenyl)benzoyl]amino]quinoline-6-carboxylate
CID 69277610
N-propan-2-yl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10277298
N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91510238
2-[4-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 29176493

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate (CID 59711001) is methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate?
The InChIKey is XUOYKEZNUDNKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3/c1-33-24(32)17-8-12-21-16(14-17)9-13-22(29-21)30-23(31)20-5-3-2-4-19(20)15-6-10-18(11-7-15)25(26,27)28/h2-14H,1H3,(H,29,30,31).
What are the key properties of methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate?
methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate is sourced from PubChem (CID 59711001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).