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

C27H29F3N2O4S — CID 146193462

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nccc3c2)cc1
InChIInChI=1S/C27H29F3N2O4S/c1-2-37(34,35)23-10-5-18(6-11-23)16-32-25(33)21-7-12-24-20(15-21)13-14-31-26(24)36-17-19-3-8-22(9-4-19)27(28,29)30/h5-7,10-15,19,22H,2-4,8-9,16-17H2,1H3,(H,32,33)
InChIKeyAGWJPOXCQNLQES-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.71
Rot. Bonds8

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

N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (PubChem CID 146193462) has the molecular formula C27H29F3N2O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
PubChem CID146193462
Molecular FormulaC27H29F3N2O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nccc3c2)cc1
InChIInChI=1S/C27H29F3N2O4S/c1-2-37(34,35)23-10-5-18(6-11-23)16-32-25(33)21-7-12-24-20(15-21)13-14-31-26(24)36-17-19-3-8-22(9-4-19)27(28,29)30/h5-7,10-15,19,22H,2-4,8-9,16-17H2,1H3,(H,32,33)
InChIKeyAGWJPOXCQNLQES-UHFFFAOYSA-N
XLogP5.71
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 146193495
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxamide
CID 146208740
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282308
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
CID 146193491
6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 146298452
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522242
N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide
CID 150118966
N-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-4-(2,2,4,4-tetrafluoro-3-methoxypentan-3-yl)benzamide
CID 147249645
1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432922
(4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 150940872
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (CID 146193462) is N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nccc3c2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is AGWJPOXCQNLQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4S/c1-2-37(34,35)23-10-5-18(6-11-23)16-32-25(33)21-7-12-24-20(15-21)13-14-31-26(24)36-17-19-3-8-22(9-4-19)27(28,29)30/h5-7,10-15,19,22H,2-4,8-9,16-17H2,1H3,(H,32,33).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 5.71, 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]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 146193462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).