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

C28H28F4N2O5S — CID 156774641

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (PubChem CID 156774641) has the molecular formula C28H28F4N2O5S and a molecular weight of 580.60 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
• PubChem CID: 156774641
• Molecular Formula: C28H28F4N2O5S
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.17
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cc4)C3)cc2F)cc1
• InChI: InChI=1S/C28H28F4N2O5S/c1-2-40(37,38)23-10-3-18(4-11-23)26(17-35)33-27(36)24-12-7-20(15-25(24)29)34-14-13-22(16-34)39-21-8-5-19(6-9-21)28(30,31)32/h3-12,15,22,26,35H,2,13-14,16-17H2,1H3,(H,33,36)/t22-,26-/m0/s1
• InChIKey: WVYPCEQFVVOZOM-NVQXNPDNSA-N
• XLogP: 4.76
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (CID 156774641) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

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

The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cc4)C3)cc2F)cc1.

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

The InChIKey is WVYPCEQFVVOZOM-NVQXNPDNSA-N. The full InChI is InChI=1S/C28H28F4N2O5S/c1-2-40(37,38)23-10-3-18(4-11-23)26(17-35)33-27(36)24-12-7-20(15-25(24)29)34-14-13-22(16-34)39-21-8-5-19(6-9-21)28(30,31)32/h3-12,15,22,26,35H,2,13-14,16-17H2,1H3,(H,33,36)/t22-,26-/m0/s1.

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide has a molecular weight of 580.60 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 156774641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).