(5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide

C28H33F3N4O5S — CID 69196628

About (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide

(5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide (PubChem CID 69196628) has the molecular formula C28H33F3N4O5S and a molecular weight of 594.66 g/mol. Its IUPAC name is (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• PubChem CID: 69196628
• Molecular Formula: C28H33F3N4O5S
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.21
• IUPAC Name: (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• SMILES: CC(C)(C)NC(=O)N1C(=O)CC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H33F3N4O5S/c1-27(2,3)32-26(38)35-22(10-12-24(35)36)25(37)34-15-13-20(14-16-34)33-41(39,40)23-11-9-19(17-21(23)28(29,30)31)18-7-5-4-6-8-18/h4-9,11,17,20,22,33H,10,12-16H2,1-3H3,(H,32,38)/t22-/m0/s1
• InChIKey: OUAFDMURQWJOIK-QFIPXVFZSA-N
• XLogP: 4.14
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide?

The IUPAC name of (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide (CID 69196628) is (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide?

The canonical SMILES for (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide is CC(C)(C)NC(=O)N1C(=O)CC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2C(F)(F)F)CC1.

What is the InChIKey of (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide?

The InChIKey is OUAFDMURQWJOIK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33F3N4O5S/c1-27(2,3)32-26(38)35-22(10-12-24(35)36)25(37)34-15-13-20(14-16-34)33-41(39,40)23-11-9-19(17-21(23)28(29,30)31)18-7-5-4-6-8-18/h4-9,11,17,20,22,33H,10,12-16H2,1-3H3,(H,32,38)/t22-/m0/s1.

What are the key properties of (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide?

(5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide has a molecular weight of 594.66 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 69196628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).