4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

C35H42F3N3O6S — CID 166646461

About 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 166646461) has the molecular formula C35H42F3N3O6S and a molecular weight of 689.80 g/mol. Its IUPAC name is 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
• PubChem CID: 166646461
• Molecular Formula: C35H42F3N3O6S
• Molecular Weight: 689.80 g/mol
• Exact Mass: 689.27
• IUPAC Name: 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CN3CCOCC3(C)C)cc2)cc1
• InChI: InChI=1S/C35H42F3N3O6S/c1-4-48(44,45)31-15-7-24(8-16-31)32(22-42)39-33(43)25-5-11-27(12-6-25)41-21-30(47-29-13-9-26(10-14-29)35(36,37)38)19-28(41)20-40-17-18-46-23-34(40,2)3/h5-16,28,30,32,42H,4,17-23H2,1-3H3,(H,39,43)/t28-,30+,32-/m0/s1
• InChIKey: ZTIHSTCOKKOSSK-GOVYPMRZSA-N
• XLogP: 5.10
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.80
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The IUPAC name of 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (CID 166646461) is 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

What is the SMILES notation for 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The canonical SMILES for 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CN3CCOCC3(C)C)cc2)cc1.

What is the InChIKey of 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The InChIKey is ZTIHSTCOKKOSSK-GOVYPMRZSA-N. The full InChI is InChI=1S/C35H42F3N3O6S/c1-4-48(44,45)31-15-7-24(8-16-31)32(22-42)39-33(43)25-5-11-27(12-6-25)41-21-30(47-29-13-9-26(10-14-29)35(36,37)38)19-28(41)20-40-17-18-46-23-34(40,2)3/h5-16,28,30,32,42H,4,17-23H2,1-3H3,(H,39,43)/t28-,30+,32-/m0/s1.

What are the key properties of 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 689.80 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 166646461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).