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

C27H28ClF3N2O4S — CID 146193495

IUPAC3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(Cl)cc3c2)cc1
InChIInChI=1S/C27H28ClF3N2O4S/c1-2-38(35,36)22-10-5-17(6-11-22)15-32-25(34)19-7-12-23-20(13-19)14-24(28)33-26(23)37-16-18-3-8-21(9-4-18)27(29,30)31/h5-7,10-14,18,21H,2-4,8-9,15-16H2,1H3,(H,32,34)
InChIKeyDWOPMJJNLPEPSJ-UHFFFAOYSA-N
MW569.05 g/mol
LogP6.36
Rot. Bonds8

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

3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (PubChem CID 146193495) has the molecular formula C27H28ClF3N2O4S and a molecular weight of 569.05 g/mol. Its IUPAC name is 3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
PubChem CID146193495
Molecular FormulaC27H28ClF3N2O4S
Molecular Weight569.05 g/mol
Exact Mass568.14
IUPAC Name3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(OCC4CCC(C(F)(F)F)CC4)nc(Cl)cc3c2)cc1
InChIInChI=1S/C27H28ClF3N2O4S/c1-2-38(35,36)22-10-5-17(6-11-22)15-32-25(34)19-7-12-23-20(13-19)14-24(28)33-26(23)37-16-18-3-8-21(9-4-18)27(29,30)31/h5-7,10-14,18,21H,2-4,8-9,15-16H2,1H3,(H,32,34)
InChIKeyDWOPMJJNLPEPSJ-UHFFFAOYSA-N
XLogP6.36
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 146193462
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
CID 146193491
methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate
CID 161332854
(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]-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxamide
CID 146208740
6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 146298452
N-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-4-(2,2,4,4-tetrafluoro-3-methoxypentan-3-yl)benzamide
CID 147249645
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522242
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
CID 158903519

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of 3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide (CID 146193495) is 3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for 3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for 3-chloro-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)nc(Cl)cc3c2)cc1.
What is the InChIKey of 3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is DWOPMJJNLPEPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O4S/c1-2-38(35,36)22-10-5-17(6-11-22)15-32-25(34)19-7-12-23-20(13-19)14-24(28)33-26(23)37-16-18-3-8-21(9-4-18)27(29,30)31/h5-7,10-14,18,21H,2-4,8-9,15-16H2,1H3,(H,32,34).
What are the key properties of 3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide?
3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 569.05 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 146193495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).