N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide

C28H25F3N2O6S — CID 145315135

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(Oc4ccc(OC(F)(F)F)cc4)nc(C)cc3c2)cc1
InChIInChI=1S/C28H25F3N2O6S/c1-3-40(36,37)23-11-4-18(5-12-23)25(16-34)33-26(35)19-6-13-24-20(15-19)14-17(2)32-27(24)38-21-7-9-22(10-8-21)39-28(29,30)31/h4-15,25,34H,3,16H2,1-2H3,(H,33,35)/t25-/m0/s1
InChIKeyYWDDUQPKMLMNJJ-VWLOTQADSA-N
MW574.58 g/mol
LogP5.49
Rot. Bonds9

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide (PubChem CID 145315135) has the molecular formula C28H25F3N2O6S and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide
PubChem CID145315135
Molecular FormulaC28H25F3N2O6S
Molecular Weight574.58 g/mol
Exact Mass574.14
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(Oc4ccc(OC(F)(F)F)cc4)nc(C)cc3c2)cc1
InChIInChI=1S/C28H25F3N2O6S/c1-3-40(36,37)23-11-4-18(5-12-23)25(16-34)33-26(35)19-6-13-24-20(15-19)14-17(2)32-27(24)38-21-7-9-22(10-8-21)39-28(29,30)31/h4-15,25,34H,3,16H2,1-2H3,(H,33,35)/t25-/m0/s1
InChIKeyYWDDUQPKMLMNJJ-VWLOTQADSA-N
XLogP5.49
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
CID 135332698
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-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide
CID 138592927
N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide
CID 138592941

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide (CID 145315135) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(Oc4ccc(OC(F)(F)F)cc4)nc(C)cc3c2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide?
The InChIKey is YWDDUQPKMLMNJJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25F3N2O6S/c1-3-40(36,37)23-11-4-18(5-12-23)25(16-34)33-26(35)19-6-13-24-20(15-19)14-17(2)32-27(24)38-21-7-9-22(10-8-21)39-28(29,30)31/h4-15,25,34H,3,16H2,1-2H3,(H,33,35)/t25-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[4-(trifluoromethoxy)phenoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 145315135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).