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

C29H36ClF3N2O3S — CID 145315124

IUPAC3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane
SMILESCC.CCSc1ccc(C(O)NC(=O)c2ccc3c(OC)nc(Cl)cc3c2)cc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C20H19ClN2O3S.C7H11F3.C2H6/c1-3-27-15-7-4-12(5-8-15)18(24)23-19(25)13-6-9-16-14(10-13)11-17(21)22-20(16)26-2;8-7(9,10)6-4-2-1-3-5-6;1-2/h4-11,18,24H,3H2,1-2H3,(H,23,25);6H,1-5H2;1-2H3
InChIKeyHQGHVUGHDGPRSK-UHFFFAOYSA-N
MW585.13 g/mol
LogP8.58
Rot. Bonds6

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

3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane (PubChem CID 145315124) has the molecular formula C29H36ClF3N2O3S and a molecular weight of 585.13 g/mol. Its IUPAC name is 3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane.

Molecular Properties

Compound Name3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane
PubChem CID145315124
Molecular FormulaC29H36ClF3N2O3S
Molecular Weight585.13 g/mol
Exact Mass584.21
IUPAC Name3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane
SMILESCC.CCSc1ccc(C(O)NC(=O)c2ccc3c(OC)nc(Cl)cc3c2)cc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C20H19ClN2O3S.C7H11F3.C2H6/c1-3-27-15-7-4-12(5-8-15)18(24)23-19(25)13-6-9-16-14(10-13)11-17(21)22-20(16)26-2;8-7(9,10)6-4-2-1-3-5-6;1-2/h4-11,18,24H,3H2,1-2H3,(H,23,25);6H,1-5H2;1-2H3
InChIKeyHQGHVUGHDGPRSK-UHFFFAOYSA-N
XLogP8.58
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane with MolForge

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Related Compounds

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
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-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332819
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
3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 145315126
3-chloro-N-[(4-ethylsulfanylphenyl)methyl]-1-methoxyisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315141
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide
CID 145315177
N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol
CID 145315180

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane?
The IUPAC name of 3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane (CID 145315124) is 3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane.
What is the SMILES notation for 3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane?
The canonical SMILES for 3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane is CC.CCSc1ccc(C(O)NC(=O)c2ccc3c(OC)nc(Cl)cc3c2)cc1.FC(F)(F)C1CCCCC1.
What is the InChIKey of 3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane?
The InChIKey is HQGHVUGHDGPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S.C7H11F3.C2H6/c1-3-27-15-7-4-12(5-8-15)18(24)23-19(25)13-6-9-16-14(10-13)11-17(21)22-20(16)26-2;8-7(9,10)6-4-2-1-3-5-6;1-2/h4-11,18,24H,3H2,1-2H3,(H,23,25);6H,1-5H2;1-2H3.
What are the key properties of 3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane?
3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane has a molecular weight of 585.13 g/mol, XLogP of 8.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-ethylsulfanylphenyl)-hydroxymethyl]-1-methoxyisoquinoline-6-carboxamide;ethane;trifluoromethylcyclohexane is sourced from PubChem (CID 145315124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).