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

C29H33F3N2O4S — CID 146208784

IUPAC3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCc1cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2c(OCC2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C29H33F3N2O4S/c1-3-24-16-22-15-21(27(35)33-17-19-7-12-25(13-8-19)39(36,37)4-2)9-14-26(22)28(34-24)38-18-20-5-10-23(11-6-20)29(30,31)32/h7-9,12-16,20,23H,3-6,10-11,17-18H2,1-2H3,(H,33,35)
InChIKeyORJVFJSLQNYFIY-UHFFFAOYSA-N
MW562.65 g/mol
LogP6.27
Rot. Bonds9

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

3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (PubChem CID 146208784) has the molecular formula C29H33F3N2O4S and a molecular weight of 562.65 g/mol. Its IUPAC name is 3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
PubChem CID146208784
Molecular FormulaC29H33F3N2O4S
Molecular Weight562.65 g/mol
Exact Mass562.21
IUPAC Name3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCc1cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2c(OCC2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C29H33F3N2O4S/c1-3-24-16-22-15-21(27(35)33-17-19-7-12-25(13-8-19)39(36,37)4-2)9-14-26(22)28(34-24)38-18-20-5-10-23(11-6-20)29(30,31)32/h7-9,12-16,20,23H,3-6,10-11,17-18H2,1-2H3,(H,33,35)
InChIKeyORJVFJSLQNYFIY-UHFFFAOYSA-N
XLogP6.27
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of 3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (CID 146208784) is 3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for 3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is CCc1cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2c(OCC2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of 3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is ORJVFJSLQNYFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O4S/c1-3-24-16-22-15-21(27(35)33-17-19-7-12-25(13-8-19)39(36,37)4-2)9-14-26(22)28(34-24)38-18-20-5-10-23(11-6-20)29(30,31)32/h7-9,12-16,20,23H,3-6,10-11,17-18H2,1-2H3,(H,33,35).
What are the key properties of 3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 562.65 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 146208784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).