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

C28H31F3N2O5S — CID 135332764

IUPACN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(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)
InChIKeyMTMGTLVJVSUUHC-UHFFFAOYSA-N
MW564.63 g/mol
LogP5.24
Rot. Bonds9

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

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (PubChem CID 135332764) has the molecular formula C28H31F3N2O5S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
PubChem CID135332764
Molecular FormulaC28H31F3N2O5S
Molecular Weight564.63 g/mol
Exact Mass564.19
IUPAC NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(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)
InChIKeyMTMGTLVJVSUUHC-UHFFFAOYSA-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-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 155214266
N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
CID 58370255
[2,6-Difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone
CID 118326176
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-[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
(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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (CID 135332764) is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nccc3c2)cc1.
What is the InChIKey of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is MTMGTLVJVSUUHC-UHFFFAOYSA-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).
What are the key properties of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
N-[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-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 135332764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).