4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide

C28H31F3N2O6S — CID 135332698

About 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide

4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide (PubChem CID 135332698) has the molecular formula C28H31F3N2O6S and a molecular weight of 580.63 g/mol. Its IUPAC name is 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
• PubChem CID: 135332698
• Molecular Formula: C28H31F3N2O6S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.19
• IUPAC Name: 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
• SMILES: CCS(=O)(=O)C(CO)(c1ccccc1)c1c(C)nc(OC[C@@H]2CC[C@H](C(F)(F)F)OC2)c2ccc(C(N)=O)cc12
• InChI: InChI=1S/C28H31F3N2O6S/c1-3-40(36,37)27(16-34,20-7-5-4-6-8-20)24-17(2)33-26(21-11-10-19(25(32)35)13-22(21)24)39-15-18-9-12-23(38-14-18)28(29,30)31/h4-8,10-11,13,18,23,34H,3,9,12,14-16H2,1-2H3,(H2,32,35)/t18-,23-,27?/m1/s1
• InChIKey: UNYBEKGQWAUYFR-DLFLQPIISA-N
• XLogP: 4.05
• TPSA: 128.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide?

The IUPAC name of 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide (CID 135332698) is 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide.

What is the SMILES notation for 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide?

The canonical SMILES for 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide is CCS(=O)(=O)C(CO)(c1ccccc1)c1c(C)nc(OC[C@@H]2CC[C@H](C(F)(F)F)OC2)c2ccc(C(N)=O)cc12.

What is the InChIKey of 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide?

The InChIKey is UNYBEKGQWAUYFR-DLFLQPIISA-N. The full InChI is InChI=1S/C28H31F3N2O6S/c1-3-40(36,37)27(16-34,20-7-5-4-6-8-20)24-17(2)33-26(21-11-10-19(25(32)35)13-22(21)24)39-15-18-9-12-23(38-14-18)28(29,30)31/h4-8,10-11,13,18,23,34H,3,9,12,14-16H2,1-2H3,(H2,32,35)/t18-,23-,27?/m1/s1.

What are the key properties of 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide?

4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 580.63 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 135332698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).