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

C20H25F3N4O2 — CID 121078875

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

N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide (PubChem CID 121078875) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide
• PubChem CID: 121078875
• Molecular Formula: C20H25F3N4O2
• Molecular Weight: 410.44 g/mol
• Exact Mass: 410.19
• IUPAC Name: N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C2CC2)c1=O
• InChI: InChI=1S/C20H25F3N4O2/c1-19(2,3)12-16(28)24-9-10-26-18(29)27(15-7-8-15)17(25-26)13-5-4-6-14(11-13)20(21,22)23/h4-6,11,15H,7-10,12H2,1-3H3,(H,24,28)
• InChIKey: KKXNPKJXZCYJPT-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.44
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide (CID 121078875) is N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C2CC2)c1=O.

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

The InChIKey is KKXNPKJXZCYJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-19(2,3)12-16(28)24-9-10-26-18(29)27(15-7-8-15)17(25-26)13-5-4-6-14(11-13)20(21,22)23/h4-6,11,15H,7-10,12H2,1-3H3,(H,24,28).

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

N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide has a molecular weight of 410.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 121078875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).