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

C30H31F5N2O6S — CID 166644468

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

4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 166644468) has the molecular formula C30H31F5N2O6S and a molecular weight of 642.64 g/mol. Its IUPAC name is 4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
• PubChem CID: 166644468
• Molecular Formula: C30H31F5N2O6S
• Molecular Weight: 642.64 g/mol
• Exact Mass: 642.18
• IUPAC Name: 4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
• SMILES: CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@@H]3COC(F)F)cc2)cc1
• InChI: InChI=1S/C30H31F5N2O6S/c1-2-44(40,41)26-13-5-19(6-14-26)27(17-38)36-28(39)20-3-9-22(10-4-20)37-16-25(15-23(37)18-42-29(31)32)43-24-11-7-21(8-12-24)30(33,34)35/h3-14,23,25,27,29,38H,2,15-18H2,1H3,(H,36,39)/t23-,25+,27?/m1/s1
• InChIKey: NXKLEUVSINPWDU-XYLRWGSLSA-N
• XLogP: 5.23
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (CID 166644468) is 4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

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

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

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

The InChIKey is NXKLEUVSINPWDU-XYLRWGSLSA-N. The full InChI is InChI=1S/C30H31F5N2O6S/c1-2-44(40,41)26-13-5-19(6-14-26)27(17-38)36-28(39)20-3-9-22(10-4-20)37-16-25(15-23(37)18-42-29(31)32)43-24-11-7-21(8-12-24)30(33,34)35/h3-14,23,25,27,29,38H,2,15-18H2,1H3,(H,36,39)/t23-,25+,27?/m1/s1.

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

4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 642.64 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 166644468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).