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

C28H31F3N2O5S — CID 135332763

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nccc3c2)cc1
InChIInChI=1S/C28H31F3N2O5S/c1-2-39(36,37)23-10-5-19(6-11-23)25(16-34)33-26(35)21-7-12-24-20(15-21)13-14-32-27(24)38-17-18-3-8-22(9-4-18)28(29,30)31/h5-7,10-15,18,22,25,34H,2-4,8-9,16-17H2,1H3,(H,33,35)/t18?,22?,25-/m0/s1
InChIKeyMTMGTLVJVSUUHC-OSHJFMDRSA-N
MW564.63 g/mol
LogP5.24
Rot. Bonds9

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (PubChem CID 135332763) has the molecular formula C28H31F3N2O5S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
PubChem CID135332763
Molecular FormulaC28H31F3N2O5S
Molecular Weight564.63 g/mol
Exact Mass564.19
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nccc3c2)cc1
InChIInChI=1S/C28H31F3N2O5S/c1-2-39(36,37)23-10-5-19(6-11-23)25(16-34)33-26(35)21-7-12-24-20(15-21)13-14-32-27(24)38-17-18-3-8-22(9-4-18)28(29,30)31/h5-7,10-15,18,22,25,34H,2-4,8-9,16-17H2,1H3,(H,33,35)/t18?,22?,25-/m0/s1
InChIKeyMTMGTLVJVSUUHC-OSHJFMDRSA-N
XLogP5.24
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxamide
CID 146208740
N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 146193462
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
CID 146193491
3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 146193495
(7S)-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158460635
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]-4-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]benzamide
CID 166646550
2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
CID 146403474
(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(2-phenylethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 139540464
4-acetyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 163208050
1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyridine-2-carbonyl]indole-5-carboxamide
CID 126522245
(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide
CID 160560302

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (CID 135332763) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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)nccc3c2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is MTMGTLVJVSUUHC-OSHJFMDRSA-N. The full InChI is InChI=1S/C28H31F3N2O5S/c1-2-39(36,37)23-10-5-19(6-11-23)25(16-34)33-26(35)21-7-12-24-20(15-21)13-14-32-27(24)38-17-18-3-8-22(9-4-18)28(29,30)31/h5-7,10-15,18,22,25,34H,2-4,8-9,16-17H2,1H3,(H,33,35)/t18?,22?,25-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 564.63 g/mol, XLogP of 5.24, 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]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 135332763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).