N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide

C31H34F4N2O5S — CID 146297979

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide (PubChem CID 146297979) has the molecular formula C31H34F4N2O5S and a molecular weight of 622.68 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
• PubChem CID: 146297979
• Molecular Formula: C31H34F4N2O5S
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.21
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COCCF)cc2)cc1
• InChI: InChI=1S/C31H34F4N2O5S/c1-2-43(40,41)28-13-7-22(8-14-28)29(19-38)36-30(39)23-5-11-26(12-6-23)37-18-24(17-27(37)20-42-16-15-32)21-3-9-25(10-4-21)31(33,34)35/h3-14,24,27,29,38H,2,15-20H2,1H3,(H,36,39)/t24?,27-,29-/m0/s1
• InChIKey: DKSDQELNIAPBBQ-TXJYOHDVSA-N
• XLogP: 5.31
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide (CID 146297979) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide.

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

The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COCCF)cc2)cc1.

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

The InChIKey is DKSDQELNIAPBBQ-TXJYOHDVSA-N. The full InChI is InChI=1S/C31H34F4N2O5S/c1-2-43(40,41)28-13-7-22(8-14-28)29(19-38)36-30(39)23-5-11-26(12-6-23)37-18-24(17-27(37)20-42-16-15-32)21-3-9-25(10-4-21)31(33,34)35/h3-14,24,27,29,38H,2,15-20H2,1H3,(H,36,39)/t24?,27-,29-/m0/s1.

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide has a molecular weight of 622.68 g/mol, XLogP of 5.31, 12 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]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 146297979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).