N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol

C28H33F3N2O4S — CID 145315206

IUPACN-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol
SMILESCCSc1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)OC4)nc(C)cc3c2)cc1.CO
InChIInChI=1S/C27H29F3N2O3S.CH4O/c1-3-36-22-8-4-18(5-9-22)14-31-25(33)20-7-10-23-21(13-20)12-17(2)32-26(23)35-16-19-6-11-24(34-15-19)27(28,29)30;1-2/h4-5,7-10,12-13,19,24H,3,6,11,14-16H2,1-2H3,(H,31,33);2H,1H3
InChIKeyUDRXPXPWKMIKCF-UHFFFAOYSA-N
MW550.64 g/mol
LogP5.93
Rot. Bonds8

About N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol

N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol (PubChem CID 145315206) has the molecular formula C28H33F3N2O4S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol
PubChem CID145315206
Molecular FormulaC28H33F3N2O4S
Molecular Weight550.64 g/mol
Exact Mass550.21
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol
SMILESCCSc1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)OC4)nc(C)cc3c2)cc1.CO
InChIInChI=1S/C27H29F3N2O3S.CH4O/c1-3-36-22-8-4-18(5-9-22)14-31-25(33)20-7-10-23-21(13-20)12-17(2)32-26(23)35-16-19-6-11-24(34-15-19)27(28,29)30;1-2/h4-5,7-10,12-13,19,24H,3,6,11,14-16H2,1-2H3,(H,31,33);2H,1H3
InChIKeyUDRXPXPWKMIKCF-UHFFFAOYSA-N
XLogP5.93
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-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-[(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-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315101
1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol
CID 145315104
N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315112
3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane
CID 145315124

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol (CID 145315206) is N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol is CCSc1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)OC4)nc(C)cc3c2)cc1.CO.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol?
The InChIKey is UDRXPXPWKMIKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3S.CH4O/c1-3-36-22-8-4-18(5-9-22)14-31-25(33)20-7-10-23-21(13-20)12-17(2)32-26(23)35-16-19-6-11-24(34-15-19)27(28,29)30;1-2/h4-5,7-10,12-13,19,24H,3,6,11,14-16H2,1-2H3,(H,31,33);2H,1H3.
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol?
N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol has a molecular weight of 550.64 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol is sourced from PubChem (CID 145315206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).