1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol

C28H34F2N2O4S — CID 145315104

IUPAC1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(F)(F)CC4)nc(C)cc3c2)cc1.CO
InChIInChI=1S/C27H30F2N2O3S.CH4O/c1-3-35(33)23-7-4-19(5-8-23)16-30-25(32)21-6-9-24-22(15-21)14-18(2)31-26(24)34-17-20-10-12-27(28,29)13-11-20;1-2/h4-9,14-15,20H,3,10-13,16-17H2,1-2H3,(H,30,32);2H,1H3
InChIKeyGLCUNAPUGORWNG-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.41
Rot. Bonds8

About 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol

1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol (PubChem CID 145315104) has the molecular formula C28H34F2N2O4S and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol
PubChem CID145315104
Molecular FormulaC28H34F2N2O4S
Molecular Weight532.65 g/mol
Exact Mass532.22
IUPAC Name1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(F)(F)CC4)nc(C)cc3c2)cc1.CO
InChIInChI=1S/C27H30F2N2O3S.CH4O/c1-3-35(33)23-7-4-19(5-8-23)16-30-25(32)21-6-9-24-22(15-21)14-18(2)31-26(24)34-17-20-10-12-27(28,29)13-11-20;1-2/h4-9,14-15,20H,3,10-13,16-17H2,1-2H3,(H,30,32);2H,1H3
InChIKeyGLCUNAPUGORWNG-UHFFFAOYSA-N
XLogP5.41
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol with MolForge

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
CID 135332645
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
CID 135332646
4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
CID 135332698
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 135332736
N-[(2R)-2-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 135332737
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
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
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332819
N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide
CID 138592927
N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide
CID 138592941

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol (CID 145315104) is 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol is CCS(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(F)(F)CC4)nc(C)cc3c2)cc1.CO.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol?
The InChIKey is GLCUNAPUGORWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O3S.CH4O/c1-3-35(33)23-7-4-19(5-8-23)16-30-25(32)21-6-9-24-22(15-21)14-18(2)31-26(24)34-17-20-10-12-27(28,29)13-11-20;1-2/h4-9,14-15,20H,3,10-13,16-17H2,1-2H3,(H,30,32);2H,1H3.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol?
1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol has a molecular weight of 532.65 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol is sourced from PubChem (CID 145315104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).