N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide

C29H33F3N2O5S — CID 135332811

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(C)cc3c2)cc1
InChIInChI=1S/C29H33F3N2O5S/c1-3-40(37,38)24-11-6-20(7-12-24)26(16-35)34-27(36)21-8-13-25-22(15-21)14-18(2)33-28(25)39-17-19-4-9-23(10-5-19)29(30,31)32/h6-8,11-15,19,23,26,35H,3-5,9-10,16-17H2,1-2H3,(H,34,36)/t19?,23?,26-/m0/s1
InChIKeyCXHCJTLKNCHFCW-SVIIMATRSA-N
MW578.65 g/mol
LogP5.55
Rot. Bonds9

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (PubChem CID 135332811) has the molecular formula C29H33F3N2O5S and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
PubChem CID135332811
Molecular FormulaC29H33F3N2O5S
Molecular Weight578.65 g/mol
Exact Mass578.21
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(C)cc3c2)cc1
InChIInChI=1S/C29H33F3N2O5S/c1-3-40(37,38)24-11-6-20(7-12-24)26(16-35)34-27(36)21-8-13-25-22(15-21)14-18(2)33-28(25)39-17-19-4-9-23(10-5-19)29(30,31)32/h6-8,11-15,19,23,26,35H,3-5,9-10,16-17H2,1-2H3,(H,34,36)/t19?,23?,26-/m0/s1
InChIKeyCXHCJTLKNCHFCW-SVIIMATRSA-N
XLogP5.55
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[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-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 141529948
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (CID 135332811) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(C)cc3c2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is CXHCJTLKNCHFCW-SVIIMATRSA-N. The full InChI is InChI=1S/C29H33F3N2O5S/c1-3-40(37,38)24-11-6-20(7-12-24)26(16-35)34-27(36)21-8-13-25-22(15-21)14-18(2)33-28(25)39-17-19-4-9-23(10-5-19)29(30,31)32/h6-8,11-15,19,23,26,35H,3-5,9-10,16-17H2,1-2H3,(H,34,36)/t19?,23?,26-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 578.65 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 135332811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).