N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide

C25H24ClF3N8O3 — CID 155186544

About N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide

N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide (PubChem CID 155186544) has the molecular formula C25H24ClF3N8O3 and a molecular weight of 576.97 g/mol. Its IUPAC name is N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide
• PubChem CID: 155186544
• Molecular Formula: C25H24ClF3N8O3
• Molecular Weight: 576.97 g/mol
• Exact Mass: 576.16
• IUPAC Name: N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide
• SMILES: O=C(CC1CCC1)Nc1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C25H24ClF3N8O3/c26-17-8-6-16(7-9-17)23-34-36(24(40)35(23)12-19(38)25(27,28)29)13-20-31-14-37(33-20)18-5-2-10-30-22(18)32-21(39)11-15-3-1-4-15/h2,5-10,14-15,19,38H,1,3-4,11-13H2,(H,30,32,39)/t19-/m0/s1
• InChIKey: AGCBAPYDPDBCOI-IBGZPJMESA-N
• XLogP: 3.44
• TPSA: 132.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.97
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide?

The IUPAC name of N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide (CID 155186544) is N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide.

What is the SMILES notation for N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide?

The canonical SMILES for N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide is O=C(CC1CCC1)Nc1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.

What is the InChIKey of N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide?

The InChIKey is AGCBAPYDPDBCOI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24ClF3N8O3/c26-17-8-6-16(7-9-17)23-34-36(24(40)35(23)12-19(38)25(27,28)29)13-20-31-14-37(33-20)18-5-2-10-30-22(18)32-21(39)11-15-3-1-4-15/h2,5-10,14-15,19,38H,1,3-4,11-13H2,(H,30,32,39)/t19-/m0/s1.

What are the key properties of N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide?

N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide has a molecular weight of 576.97 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide is sourced from PubChem (CID 155186544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).