(2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C24H32F3N5O5S — CID 138471397

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

(2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138471397) has the molecular formula C24H32F3N5O5S and a molecular weight of 559.61 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138471397
• Molecular Formula: C24H32F3N5O5S
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.21
• IUPAC Name: (2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CC(NS(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(C(F)(F)F)cc3)C2)C1
• InChI: InChI=1S/C24H32F3N5O5S/c1-16(33)30-14-20(15-30)29-38(36,37)31-10-2-4-18(13-31)23(35)32-11-3-5-21(32)22(34)28-12-17-6-8-19(9-7-17)24(25,26)27/h6-9,18,20-21,29H,2-5,10-15H2,1H3,(H,28,34)/t18-,21+/m0/s1
• InChIKey: WCABUFQZSFIRRO-GHTZIAJQSA-N
• XLogP: 1.09
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138471397) is (2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1CC(NS(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(C(F)(F)F)cc3)C2)C1.

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

The InChIKey is WCABUFQZSFIRRO-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H32F3N5O5S/c1-16(33)30-14-20(15-30)29-38(36,37)31-10-2-4-18(13-31)23(35)32-11-3-5-21(32)22(34)28-12-17-6-8-19(9-7-17)24(25,26)27/h6-9,18,20-21,29H,2-5,10-15H2,1H3,(H,28,34)/t18-,21+/m0/s1.

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

(2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138471397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).