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

C29H34F3N3O5S — CID 145315177

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide (PubChem CID 145315177) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide
• PubChem CID: 145315177
• Molecular Formula: C29H34F3N3O5S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.22
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CCN(CC(F)(F)F)CC4)nc(C)cc3c2)cc1
• InChI: InChI=1S/C29H34F3N3O5S/c1-3-41(38,39)24-7-4-21(5-8-24)26(16-36)34-27(37)22-6-9-25-23(15-22)14-19(2)33-28(25)40-17-20-10-12-35(13-11-20)18-29(30,31)32/h4-9,14-15,20,26,36H,3,10-13,16-18H2,1-2H3,(H,34,37)/t26-/m0/s1
• InChIKey: LZAUAJVMHWGACQ-SANMLTNESA-N
• XLogP: 4.45
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide?

The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide (CID 145315177) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide.

What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CCN(CC(F)(F)F)CC4)nc(C)cc3c2)cc1.

What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide?

The InChIKey is LZAUAJVMHWGACQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H34F3N3O5S/c1-3-41(38,39)24-7-4-21(5-8-24)26(16-36)34-27(37)22-6-9-25-23(15-22)14-19(2)33-28(25)40-17-20-10-12-35(13-11-20)18-29(30,31)32/h4-9,14-15,20,26,36H,3,10-13,16-18H2,1-2H3,(H,34,37)/t26-/m0/s1.

What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide?

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 4.45, 10 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-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 145315177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).