N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane

C28H33F3N2O2S — CID 145315112

IUPACN-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
SMILESCCSc1ccc(CNC(=O)c2ccc3c(OC)nc(C)cc3c2)cc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C21H22N2O2S.C7H11F3/c1-4-26-18-8-5-15(6-9-18)13-22-20(24)16-7-10-19-17(12-16)11-14(2)23-21(19)25-3;8-7(9,10)6-4-2-1-3-5-6/h5-12H,4,13H2,1-3H3,(H,22,24);6H,1-5H2
InChIKeyPVKWVOSFYDBAPH-UHFFFAOYSA-N
MW518.65 g/mol
LogP7.72
Rot. Bonds6

About N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane

N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane (PubChem CID 145315112) has the molecular formula C28H33F3N2O2S and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
PubChem CID145315112
Molecular FormulaC28H33F3N2O2S
Molecular Weight518.65 g/mol
Exact Mass518.22
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
SMILESCCSc1ccc(CNC(=O)c2ccc3c(OC)nc(C)cc3c2)cc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C21H22N2O2S.C7H11F3/c1-4-26-18-8-5-15(6-9-18)13-22-20(24)16-7-10-19-17(12-16)11-14(2)23-21(19)25-3;8-7(9,10)6-4-2-1-3-5-6/h5-12H,4,13H2,1-3H3,(H,22,24);6H,1-5H2
InChIKeyPVKWVOSFYDBAPH-UHFFFAOYSA-N
XLogP7.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Ethylphenyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 3579683
2-[(4-Ethylphenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 3579692
2-[(4-fluorophenyl)thio]-N-(4-methoxybenzyl)quinoline-4-carboxamide
CID 4185759
2-[(4-Fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 4185765
2-[(4-Fluorophenyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 4185766
N-(4,4-difluorocyclohexyl)-6-(6-methoxypyridin-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642043
(1R)-2-[[6-(difluoromethoxy)pyridin-3-yl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135332697
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332764
(1S)-2-[[6-(difluoromethoxy)pyridin-3-yl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135332774
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332811
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332812

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane (CID 145315112) is N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane is CCSc1ccc(CNC(=O)c2ccc3c(OC)nc(C)cc3c2)cc1.FC(F)(F)C1CCCCC1.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The InChIKey is PVKWVOSFYDBAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S.C7H11F3/c1-4-26-18-8-5-15(6-9-18)13-22-20(24)16-7-10-19-17(12-16)11-14(2)23-21(19)25-3;8-7(9,10)6-4-2-1-3-5-6/h5-12H,4,13H2,1-3H3,(H,22,24);6H,1-5H2.
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane has a molecular weight of 518.65 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane is sourced from PubChem (CID 145315112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).