N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide

C28H31F3N2O6S — CID 146193491

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OC[C@@H]4CC[C@@H](C(F)(F)F)OC4)nc(C)cc3c2)cc1
InChIInChI=1S/C28H31F3N2O6S/c1-3-40(36,37)22-8-5-19(6-9-22)24(14-34)33-26(35)20-7-10-23-21(13-20)12-17(2)32-27(23)39-16-18-4-11-25(38-15-18)28(29,30)31/h5-10,12-13,18,24-25,34H,3-4,11,14-16H2,1-2H3,(H,33,35)/t18-,24+,25+/m1/s1
InChIKeyQLHMVGUMIJYDOF-YWWLGCSWSA-N
MW580.63 g/mol
LogP4.54
Rot. Bonds9

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide (PubChem CID 146193491) has the molecular formula C28H31F3N2O6S and a molecular weight of 580.63 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
PubChem CID146193491
Molecular FormulaC28H31F3N2O6S
Molecular Weight580.63 g/mol
Exact Mass580.19
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OC[C@@H]4CC[C@@H](C(F)(F)F)OC4)nc(C)cc3c2)cc1
InChIInChI=1S/C28H31F3N2O6S/c1-3-40(36,37)22-8-5-19(6-9-22)24(14-34)33-26(35)20-7-10-23-21(13-20)12-17(2)32-27(23)39-16-18-4-11-25(38-15-18)28(29,30)31/h5-10,12-13,18,24-25,34H,3-4,11,14-16H2,1-2H3,(H,33,35)/t18-,24+,25+/m1/s1
InChIKeyQLHMVGUMIJYDOF-YWWLGCSWSA-N
XLogP4.54
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide (CID 146193491) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OC[C@@H]4CC[C@@H](C(F)(F)F)OC4)nc(C)cc3c2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is QLHMVGUMIJYDOF-YWWLGCSWSA-N. The full InChI is InChI=1S/C28H31F3N2O6S/c1-3-40(36,37)22-8-5-19(6-9-22)24(14-34)33-26(35)20-7-10-23-21(13-20)12-17(2)32-27(23)39-16-18-4-11-25(38-15-18)28(29,30)31/h5-10,12-13,18,24-25,34H,3-4,11,14-16H2,1-2H3,(H,33,35)/t18-,24+,25+/m1/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 580.63 g/mol, XLogP of 4.54, 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-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 146193491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).