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

C29H35F3N2O2S — CID 145315183

IUPAC3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane
SMILESCCSc1ccc(CNC(=O)c2ccc3c(OC)nc(CC)cc3c2)cc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C22H24N2O2S.C7H11F3/c1-4-18-13-17-12-16(8-11-20(17)22(24-18)26-3)21(25)23-14-15-6-9-19(10-7-15)27-5-2;8-7(9,10)6-4-2-1-3-5-6/h6-13H,4-5,14H2,1-3H3,(H,23,25);6H,1-5H2
InChIKeyKIFOAYAPBWAJRS-UHFFFAOYSA-N
MW532.67 g/mol
LogP7.98
Rot. Bonds7

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

3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane (PubChem CID 145315183) has the molecular formula C29H35F3N2O2S and a molecular weight of 532.67 g/mol. Its IUPAC name is 3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane.

Molecular Properties

Compound Name3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane
PubChem CID145315183
Molecular FormulaC29H35F3N2O2S
Molecular Weight532.67 g/mol
Exact Mass532.24
IUPAC Name3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane
SMILESCCSc1ccc(CNC(=O)c2ccc3c(OC)nc(CC)cc3c2)cc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C22H24N2O2S.C7H11F3/c1-4-18-13-17-12-16(8-11-20(17)22(24-18)26-3)21(25)23-14-15-6-9-19(10-7-15)27-5-2;8-7(9,10)6-4-2-1-3-5-6/h6-13H,4-5,14H2,1-3H3,(H,23,25);6H,1-5H2
InChIKeyKIFOAYAPBWAJRS-UHFFFAOYSA-N
XLogP7.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The IUPAC name of 3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane (CID 145315183) is 3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane.
What is the SMILES notation for 3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The canonical SMILES for 3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane is CCSc1ccc(CNC(=O)c2ccc3c(OC)nc(CC)cc3c2)cc1.FC(F)(F)C1CCCCC1.
What is the InChIKey of 3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The InChIKey is KIFOAYAPBWAJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S.C7H11F3/c1-4-18-13-17-12-16(8-11-20(17)22(24-18)26-3)21(25)23-14-15-6-9-19(10-7-15)27-5-2;8-7(9,10)6-4-2-1-3-5-6/h6-13H,4-5,14H2,1-3H3,(H,23,25);6H,1-5H2.
What are the key properties of 3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane has a molecular weight of 532.67 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane is sourced from PubChem (CID 145315183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).