N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide

C24H23F3N2OS — CID 92696494

IUPACN-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)c1cc(Sc2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C24H23F3N2OS/c1-15-8-2-5-11-19(15)29-23(30)17-14-22(28-20-12-6-3-9-16(17)20)31-21-13-7-4-10-18(21)24(25,26)27/h3-4,6-7,9-10,12-15,19H,2,5,8,11H2,1H3,(H,29,30)/t15-,19+/m0/s1
InChIKeySIZARVKKIMZYHG-HNAYVOBHSA-N
MW444.52 g/mol
LogP6.71
Rot. Bonds4

About N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide

N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide (PubChem CID 92696494) has the molecular formula C24H23F3N2OS and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
PubChem CID92696494
Molecular FormulaC24H23F3N2OS
Molecular Weight444.52 g/mol
Exact Mass444.15
IUPAC NameN-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)c1cc(Sc2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C24H23F3N2OS/c1-15-8-2-5-11-19(15)29-23(30)17-14-22(28-20-12-6-3-9-16(17)20)31-21-13-7-4-10-18(21)24(25,26)27/h3-4,6-7,9-10,12-15,19H,2,5,8,11H2,1H3,(H,29,30)/t15-,19+/m0/s1
InChIKeySIZARVKKIMZYHG-HNAYVOBHSA-N
XLogP6.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(2-methylcyclohexyl)quinoline-4-carboxamide
CID 22421377
N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
CID 4080455
2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
CID 124772788
2-(4-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)quinoline-4-carboxamide
CID 22421378
N-cyclopentyl-2-(4-fluorophenyl)sulfanylquinoline-4-carboxamide
CID 4185757
N-(3-morpholin-4-ium-4-ylpropyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
CID 4080464
N-(2,3-dimethylcyclohexyl)-2-phenylquinoline-4-carboxamide
CID 5141902
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-6-phenylpyridine-3-carboxamide
CID 31847366
2-(2,4-dimethylanilino)-N-(2-methylcyclohexyl)quinoline-4-carboxamide
CID 20854538
N-cyclopropyl-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216224
2-[1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 46647045
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009469

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide (CID 92696494) is N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide is C[C@H]1CCCC[C@H]1NC(=O)c1cc(Sc2ccccc2C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
The InChIKey is SIZARVKKIMZYHG-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H23F3N2OS/c1-15-8-2-5-11-19(15)29-23(30)17-14-22(28-20-12-6-3-9-16(17)20)31-21-13-7-4-10-18(21)24(25,26)27/h3-4,6-7,9-10,12-15,19H,2,5,8,11H2,1H3,(H,29,30)/t15-,19+/m0/s1.
What are the key properties of N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide?
N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 92696494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).