N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane

C29H35F3N2O3S — CID 145315101

IUPACN-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
SMILESCCSc1ccc(C(CO)NC(=O)c2ccc3c(OC)nc(C)cc3c2)cc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C22H24N2O3S.C7H11F3/c1-4-28-18-8-5-15(6-9-18)20(13-25)24-21(26)16-7-10-19-17(12-16)11-14(2)23-22(19)27-3;8-7(9,10)6-4-2-1-3-5-6/h5-12,20,25H,4,13H2,1-3H3,(H,24,26);6H,1-5H2
InChIKeyDKKGOOIZJQTJKU-UHFFFAOYSA-N
MW548.67 g/mol
LogP7.26
Rot. Bonds7

About N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane

N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane (PubChem CID 145315101) has the molecular formula C29H35F3N2O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane.

Molecular Properties

Compound NameN-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
PubChem CID145315101
Molecular FormulaC29H35F3N2O3S
Molecular Weight548.67 g/mol
Exact Mass548.23
IUPAC NameN-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
SMILESCCSc1ccc(C(CO)NC(=O)c2ccc3c(OC)nc(C)cc3c2)cc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C22H24N2O3S.C7H11F3/c1-4-28-18-8-5-15(6-9-18)20(13-25)24-21(26)16-7-10-19-17(12-16)11-14(2)23-22(19)27-3;8-7(9,10)6-4-2-1-3-5-6/h5-12,20,25H,4,13H2,1-3H3,(H,24,26);6H,1-5H2
InChIKeyDKKGOOIZJQTJKU-UHFFFAOYSA-N
XLogP7.26
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
CID 135332645
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
CID 135332646
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 135332736
N-[(2R)-2-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 135332737
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-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 141529948
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The IUPAC name of N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane (CID 145315101) is N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane.
What is the SMILES notation for N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The canonical SMILES for N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane is CCSc1ccc(C(CO)NC(=O)c2ccc3c(OC)nc(C)cc3c2)cc1.FC(F)(F)C1CCCCC1.
What is the InChIKey of N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The InChIKey is DKKGOOIZJQTJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S.C7H11F3/c1-4-28-18-8-5-15(6-9-18)20(13-25)24-21(26)16-7-10-19-17(12-16)11-14(2)23-22(19)27-3;8-7(9,10)6-4-2-1-3-5-6/h5-12,20,25H,4,13H2,1-3H3,(H,24,26);6H,1-5H2.
What are the key properties of N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane has a molecular weight of 548.67 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane is sourced from PubChem (CID 145315101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).