N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide

C25H17ClF6N2O2 — CID 127045183

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccccc2N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H17ClF6N2O2/c26-18-6-3-5-15(10-18)23(36)34-20-7-2-1-4-14(20)8-9-21(34)22(35)33-19-12-16(24(27,28)29)11-17(13-19)25(30,31)32/h1-7,10-13,21H,8-9H2,(H,33,35)
InChIKeyMESYBFOOHVFJFG-UHFFFAOYSA-N
MW526.86 g/mol
LogP6.98
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide (PubChem CID 127045183) has the molecular formula C25H17ClF6N2O2 and a molecular weight of 526.86 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide
PubChem CID127045183
Molecular FormulaC25H17ClF6N2O2
Molecular Weight526.86 g/mol
Exact Mass526.09
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccccc2N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H17ClF6N2O2/c26-18-6-3-5-15(10-18)23(36)34-20-7-2-1-4-14(20)8-9-21(34)22(35)33-19-12-16(24(27,28)29)11-17(13-19)25(30,31)32/h1-7,10-13,21H,8-9H2,(H,33,35)
InChIKeyMESYBFOOHVFJFG-UHFFFAOYSA-N
XLogP6.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
CID 142580447
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzamide
CID 44305248
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(3,4-dichlorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
CID 71449072
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145963786
3-chloro-N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964991
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-3-methylbenzamide
CID 145971330
3-chloro-N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145974504
N-(2-benzoyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-3-chlorobenzamide
CID 145978556
(2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide
CID 164617677
1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 164618349
3-Chloro-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-phenyl]-benzamide
CID 10548464
3,5-Dichloro-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-phenyl]-benzamide
CID 10741034

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide (CID 127045183) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccccc2N1C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The InChIKey is MESYBFOOHVFJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF6N2O2/c26-18-6-3-5-15(10-18)23(36)34-20-7-2-1-4-14(20)8-9-21(34)22(35)33-19-12-16(24(27,28)29)11-17(13-19)25(30,31)32/h1-7,10-13,21H,8-9H2,(H,33,35).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide has a molecular weight of 526.86 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 127045183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).