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

C23H29F5N4O4S — CID 138472808

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

(2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138472808) has the molecular formula C23H29F5N4O4S and a molecular weight of 552.57 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138472808
• Molecular Formula: C23H29F5N4O4S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.18
• IUPAC Name: (2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-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)N2CCC(F)(F)C2)C1
• InChI: InChI=1S/C23H29F5N4O4S/c24-22(25)9-12-31(15-22)37(35,36)30-10-1-3-17(14-30)21(34)32-11-2-4-19(32)20(33)29-13-16-5-7-18(8-6-16)23(26,27)28/h5-8,17,19H,1-4,9-15H2,(H,29,33)/t17-,19+/m0/s1
• InChIKey: MCTDGAKMUOHBTO-PKOBYXMFSA-N
• XLogP: 2.61
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138472808) is (2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-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)N2CCC(F)(F)C2)C1.

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

The InChIKey is MCTDGAKMUOHBTO-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H29F5N4O4S/c24-22(25)9-12-31(15-22)37(35,36)30-10-1-3-17(14-30)21(34)32-11-2-4-19(32)20(33)29-13-16-5-7-18(8-6-16)23(26,27)28/h5-8,17,19H,1-4,9-15H2,(H,29,33)/t17-,19+/m0/s1.

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

(2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 552.57 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138472808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).