(2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C28H33F3N4O4S — CID 142544991

About (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142544991) has the molecular formula C28H33F3N4O4S and a molecular weight of 578.66 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142544991
• Molecular Formula: C28H33F3N4O4S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.22
• IUPAC Name: (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC[C@@H]2c2ccccc2)C1
• InChI: InChI=1S/C28H33F3N4O4S/c29-28(30,31)23-12-10-20(11-13-23)18-32-26(36)25-9-5-16-34(25)27(37)22-8-4-15-33(19-22)40(38,39)35-17-14-24(35)21-6-2-1-3-7-21/h1-3,6-7,10-13,22,24-25H,4-5,8-9,14-19H2,(H,32,36)/t22-,24+,25+/m0/s1
• InChIKey: ZFBXZTAGSFWGSX-ICDZXHCJSA-N
• XLogP: 3.72
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142544991) is (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC[C@@H]2c2ccccc2)C1.

What is the InChIKey of (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZFBXZTAGSFWGSX-ICDZXHCJSA-N. The full InChI is InChI=1S/C28H33F3N4O4S/c29-28(30,31)23-12-10-20(11-13-23)18-32-26(36)25-9-5-16-34(25)27(37)22-8-4-15-33(19-22)40(38,39)35-17-14-24(35)21-6-2-1-3-7-21/h1-3,6-7,10-13,22,24-25H,4-5,8-9,14-19H2,(H,32,36)/t22-,24+,25+/m0/s1.

What are the key properties of (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 578.66 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142544991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).