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

C28H31F3N2O4S — CID 146208668

IUPACN-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(C)cc3c2)cc1
InChIInChI=1S/C28H31F3N2O4S/c1-3-38(35,36)24-11-6-19(7-12-24)16-32-26(34)21-8-13-25-22(15-21)14-18(2)33-27(25)37-17-20-4-9-23(10-5-20)28(29,30)31/h6-8,11-15,20,23H,3-5,9-10,16-17H2,1-2H3,(H,32,34)
InChIKeyKTMYIQIKAUMMQZ-UHFFFAOYSA-N
MW548.63 g/mol
LogP6.01
Rot. Bonds8

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

N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (PubChem CID 146208668) has the molecular formula C28H31F3N2O4S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
PubChem CID146208668
Molecular FormulaC28H31F3N2O4S
Molecular Weight548.63 g/mol
Exact Mass548.20
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(C)cc3c2)cc1
InChIInChI=1S/C28H31F3N2O4S/c1-3-38(35,36)24-11-6-19(7-12-24)16-32-26(34)21-8-13-25-22(15-21)14-18(2)33-27(25)37-17-20-4-9-23(10-5-20)28(29,30)31/h6-8,11-15,20,23H,3-5,9-10,16-17H2,1-2H3,(H,32,34)
InChIKeyKTMYIQIKAUMMQZ-UHFFFAOYSA-N
XLogP6.01
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide with MolForge

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Related Compounds

N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
CID 58370255
N-[[6-methyl-4-(2-phenylmethoxyphenyl)-3-pyridinyl]methyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 123365682
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
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (CID 146208668) is N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(C)cc3c2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is KTMYIQIKAUMMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O4S/c1-3-38(35,36)24-11-6-19(7-12-24)16-32-26(34)21-8-13-25-22(15-21)14-18(2)33-27(25)37-17-20-4-9-23(10-5-20)28(29,30)31/h6-8,11-15,20,23H,3-5,9-10,16-17H2,1-2H3,(H,32,34).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 146208668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).