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

C24H29F6N3O5S — CID 169284119

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

(2R)-1-[(3S)-1-[3-(trifluoromethoxy)cyclobutyl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 169284119) has the molecular formula C24H29F6N3O5S and a molecular weight of 585.57 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-[3-(trifluoromethoxy)cyclobutyl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(3S)-1-[3-(trifluoromethoxy)cyclobutyl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 169284119
• Molecular Formula: C24H29F6N3O5S
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.17
• IUPAC Name: (2R)-1-[(3S)-1-[3-(trifluoromethoxy)cyclobutyl]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)C2CC(OC(F)(F)F)C2)C1
• InChI: InChI=1S/C24H29F6N3O5S/c25-23(26,27)17-7-5-15(6-8-17)13-31-21(34)20-4-2-10-33(20)22(35)16-3-1-9-32(14-16)39(36,37)19-11-18(12-19)38-24(28,29)30/h5-8,16,18-20H,1-4,9-14H2,(H,31,34)/t16-,18?,19?,20+/m0/s1
• InChIKey: IWMDLOHFZMYYPX-CMTQZCSUSA-N
• XLogP: 3.42
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(3S)-1-[3-(trifluoromethoxy)cyclobutyl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 169284119) is (2R)-1-[(3S)-1-[3-(trifluoromethoxy)cyclobutyl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-1-[(3S)-1-[3-(trifluoromethoxy)cyclobutyl]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)C2CC(OC(F)(F)F)C2)C1.

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

The InChIKey is IWMDLOHFZMYYPX-CMTQZCSUSA-N. The full InChI is InChI=1S/C24H29F6N3O5S/c25-23(26,27)17-7-5-15(6-8-17)13-31-21(34)20-4-2-10-33(20)22(35)16-3-1-9-32(14-16)39(36,37)19-11-18(12-19)38-24(28,29)30/h5-8,16,18-20H,1-4,9-14H2,(H,31,34)/t16-,18?,19?,20+/m0/s1.

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

(2R)-1-[(3S)-1-[3-(trifluoromethoxy)cyclobutyl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 585.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3S)-1-[3-(trifluoromethoxy)cyclobutyl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169284119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).