N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide

C28H32F3N3O6S — CID 146208634

IUPACN-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-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(OC)cc3c2)nc1
InChIInChI=1S/C28H32F3N3O6S/c1-3-41(37,38)21-9-11-23(32-14-21)24(15-35)33-26(36)18-6-10-22-19(12-18)13-25(39-2)34-27(22)40-16-17-4-7-20(8-5-17)28(29,30)31/h6,9-14,17,20,24,35H,3-5,7-8,15-16H2,1-2H3,(H,33,36)/t17?,20?,24-/m0/s1
InChIKeySFCBVFLCIRXLMO-KGGRFHARSA-N
MW595.64 g/mol
LogP4.64
Rot. Bonds10

About N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide

N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (PubChem CID 146208634) has the molecular formula C28H32F3N3O6S and a molecular weight of 595.64 g/mol. Its IUPAC name is N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
PubChem CID146208634
Molecular FormulaC28H32F3N3O6S
Molecular Weight595.64 g/mol
Exact Mass595.20
IUPAC NameN-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-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(OC)cc3c2)nc1
InChIInChI=1S/C28H32F3N3O6S/c1-3-41(37,38)21-9-11-23(32-14-21)24(15-35)33-26(36)18-6-10-22-19(12-18)13-25(39-2)34-27(22)40-16-17-4-7-20(8-5-17)28(29,30)31/h6,9-14,17,20,24,35H,3-5,7-8,15-16H2,1-2H3,(H,33,36)/t17?,20?,24-/m0/s1
InChIKeySFCBVFLCIRXLMO-KGGRFHARSA-N
XLogP4.64
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
(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
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
3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 145315126

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (CID 146208634) is N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-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(OC)cc3c2)nc1.
What is the InChIKey of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is SFCBVFLCIRXLMO-KGGRFHARSA-N. The full InChI is InChI=1S/C28H32F3N3O6S/c1-3-41(37,38)21-9-11-23(32-14-21)24(15-35)33-26(36)18-6-10-22-19(12-18)13-25(39-2)34-27(22)40-16-17-4-7-20(8-5-17)28(29,30)31/h6,9-14,17,20,24,35H,3-5,7-8,15-16H2,1-2H3,(H,33,36)/t17?,20?,24-/m0/s1.
What are the key properties of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 595.64 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 146208634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).