N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

C35H40F3N3O6S — CID 166646462

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (PubChem CID 166646462) has the molecular formula C35H40F3N3O6S and a molecular weight of 687.78 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
• PubChem CID: 166646462
• Molecular Formula: C35H40F3N3O6S
• Molecular Weight: 687.78 g/mol
• Exact Mass: 687.26
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CN3CCC4(COC4)C3)cc2)cc1
• InChI: InChI=1S/C35H40F3N3O6S/c1-2-48(44,45)31-13-5-24(6-14-31)32(20-42)39-33(43)25-3-9-27(10-4-25)41-19-30(47-29-11-7-26(8-12-29)35(36,37)38)17-28(41)18-40-16-15-34(21-40)22-46-23-34/h3-14,28,30,32,42H,2,15-23H2,1H3,(H,39,43)/t28-,30+,32-/m0/s1
• InChIKey: BGDQQQKKQVVCQA-GOVYPMRZSA-N
• XLogP: 4.71
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.78
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (CID 166646462) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CN3CCC4(COC4)C3)cc2)cc1.

What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

The InChIKey is BGDQQQKKQVVCQA-GOVYPMRZSA-N. The full InChI is InChI=1S/C35H40F3N3O6S/c1-2-48(44,45)31-13-5-24(6-14-31)32(20-42)39-33(43)25-3-9-27(10-4-25)41-19-30(47-29-11-7-26(8-12-29)35(36,37)38)17-28(41)18-40-16-15-34(21-40)22-46-23-34/h3-14,28,30,32,42H,2,15-23H2,1H3,(H,39,43)/t28-,30+,32-/m0/s1.

What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide has a molecular weight of 687.78 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 166646462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).