2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

C26H25ClF3N5O3 — CID 58012017

About 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 58012017) has the molecular formula C26H25ClF3N5O3 and a molecular weight of 547.97 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
• PubChem CID: 58012017
• Molecular Formula: C26H25ClF3N5O3
• Molecular Weight: 547.97 g/mol
• Exact Mass: 547.16
• IUPAC Name: 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)NC(C(=O)N1CCCC1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H25ClF3N5O3/c27-19-8-6-16(7-9-19)23-32-34(25(38)35(23)20-10-11-20)15-21(36)31-22(24(37)33-12-1-2-13-33)17-4-3-5-18(14-17)26(28,29)30/h3-9,14,20,22H,1-2,10-13,15H2,(H,31,36)
• InChIKey: DSQCFIYMAQMJDL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.97
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (CID 58012017) is 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)NC(C(=O)N1CCCC1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

The InChIKey is DSQCFIYMAQMJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3/c27-19-8-6-16(7-9-19)23-32-34(25(38)35(23)20-10-11-20)15-21(36)31-22(24(37)33-12-1-2-13-33)17-4-3-5-18(14-17)26(28,29)30/h3-9,14,20,22H,1-2,10-13,15H2,(H,31,36).

What are the key properties of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 547.97 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 58012017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).