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

C56H64F6N6O10S2 — CID 160859191

IUPACN-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-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)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(C)cc3c2)nc1
InChIInChI=1S/2C28H32F3N3O5S/c2*1-3-40(37,38)22-9-11-24(32-14-22)25(15-35)34-26(36)19-6-10-23-20(13-19)12-17(2)33-27(23)39-16-18-4-7-21(8-5-18)28(29,30)31/h2*6,9-14,18,21,25,35H,3-5,7-8,15-16H2,1-2H3,(H,34,36)/t2*18?,21?,25-/m10/s1
InChIKeySKGKDBXOULDZLA-WEPBGMGBSA-N
MW1159.28 g/mol
LogP9.89
Rot. Bonds18

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

N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (PubChem CID 160859191) has the molecular formula C56H64F6N6O10S2 and a molecular weight of 1159.28 g/mol. Its IUPAC name is N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
PubChem CID160859191
Molecular FormulaC56H64F6N6O10S2
Molecular Weight1159.28 g/mol
Exact Mass1158.40
IUPAC NameN-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-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)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(C)cc3c2)nc1
InChIInChI=1S/2C28H32F3N3O5S/c2*1-3-40(37,38)22-9-11-24(32-14-22)25(15-35)34-26(36)19-6-10-23-20(13-19)12-17(2)33-27(23)39-16-18-4-7-21(8-5-18)28(29,30)31/h2*6,9-14,18,21,25,35H,3-5,7-8,15-16H2,1-2H3,(H,34,36)/t2*18?,21?,25-/m10/s1
InChIKeySKGKDBXOULDZLA-WEPBGMGBSA-N
XLogP9.89
TPSA236.96 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.28
LogP ≤ 59.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide 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
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
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
N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315133
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide
CID 145315135
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide
CID 145315177

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (CID 160859191) is N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-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)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(C)cc3c2)nc1.
What is the InChIKey of N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is SKGKDBXOULDZLA-WEPBGMGBSA-N. The full InChI is InChI=1S/2C28H32F3N3O5S/c2*1-3-40(37,38)22-9-11-24(32-14-22)25(15-35)34-26(36)19-6-10-23-20(13-19)12-17(2)33-27(23)39-16-18-4-7-21(8-5-18)28(29,30)31/h2*6,9-14,18,21,25,35H,3-5,7-8,15-16H2,1-2H3,(H,34,36)/t2*18?,21?,25-/m10/s1.
What are the key properties of N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 1159.28 g/mol, XLogP of 9.89, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 160859191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).