3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane

C27H30ClF3N2O2S — CID 145315141

IUPAC3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane
SMILESCCSc1ccc(CNC(=O)c2ccc3c(OC)nc(Cl)cc3c2)cc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C20H19ClN2O2S.C7H11F3/c1-3-26-16-7-4-13(5-8-16)12-22-19(24)14-6-9-17-15(10-14)11-18(21)23-20(17)25-2;8-7(9,10)6-4-2-1-3-5-6/h4-11H,3,12H2,1-2H3,(H,22,24);6H,1-5H2
InChIKeyBNTBZPLGKKVIPX-UHFFFAOYSA-N
MW539.06 g/mol
LogP8.07
Rot. Bonds6

About 3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane

3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane (PubChem CID 145315141) has the molecular formula C27H30ClF3N2O2S and a molecular weight of 539.06 g/mol. Its IUPAC name is 3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane.

Molecular Properties

Compound Name3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane
PubChem CID145315141
Molecular FormulaC27H30ClF3N2O2S
Molecular Weight539.06 g/mol
Exact Mass538.17
IUPAC Name3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane
SMILESCCSc1ccc(CNC(=O)c2ccc3c(OC)nc(Cl)cc3c2)cc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C20H19ClN2O2S.C7H11F3/c1-3-26-16-7-4-13(5-8-16)12-22-19(24)14-6-9-17-15(10-14)11-18(21)23-20(17)25-2;8-7(9,10)6-4-2-1-3-5-6/h4-11H,3,12H2,1-2H3,(H,22,24);6H,1-5H2
InChIKeyBNTBZPLGKKVIPX-UHFFFAOYSA-N
XLogP8.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.06
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315101
1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol
CID 145315104
N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315112
2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 145315120
3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane
CID 145315124
3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315183
N-[(4-ethylsulfanylphenyl)methyl]-3-methyl-1-[[6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide;methanol
CID 145315206
N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 146193459
N-[(4-ethylsulfonylphenyl)methyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 146193462
N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide
CID 146193464

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The IUPAC name of 3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane (CID 145315141) is 3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane.
What is the SMILES notation for 3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The canonical SMILES for 3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane is CCSc1ccc(CNC(=O)c2ccc3c(OC)nc(Cl)cc3c2)cc1.FC(F)(F)C1CCCCC1.
What is the InChIKey of 3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The InChIKey is BNTBZPLGKKVIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S.C7H11F3/c1-3-26-16-7-4-13(5-8-16)12-22-19(24)14-6-9-17-15(10-14)11-18(21)23-20(17)25-2;8-7(9,10)6-4-2-1-3-5-6/h4-11H,3,12H2,1-2H3,(H,22,24);6H,1-5H2.
What are the key properties of 3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane has a molecular weight of 539.06 g/mol, XLogP of 8.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane is sourced from PubChem (CID 145315141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).