N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C18H26F3N5O2S — CID 55913122

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 55913122) has the molecular formula C18H26F3N5O2S and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
• PubChem CID: 55913122
• Molecular Formula: C18H26F3N5O2S
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.18
• IUPAC Name: N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
• SMILES: CSc1nnc(CCCNC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1C1CCCC1
• InChI: InChI=1S/C18H26F3N5O2S/c1-29-17-24-23-14(26(17)13-5-2-3-6-13)7-4-8-22-16(28)12-9-15(27)25(10-12)11-18(19,20)21/h12-13H,2-11H2,1H3,(H,22,28)
• InChIKey: HQNQVFCVEJEMSL-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.50
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 55913122) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CSc1nnc(CCCNC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1C1CCCC1.

What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?

The InChIKey is HQNQVFCVEJEMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O2S/c1-29-17-24-23-14(26(17)13-5-2-3-6-13)7-4-8-22-16(28)12-9-15(27)25(10-12)11-18(19,20)21/h12-13H,2-11H2,1H3,(H,22,28).

What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55913122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).