2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C26H25ClF6N8O4 — CID 159774238

About 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 159774238) has the molecular formula C26H25ClF6N8O4 and a molecular weight of 662.98 g/mol. Its IUPAC name is 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• PubChem CID: 159774238
• Molecular Formula: C26H25ClF6N8O4
• Molecular Weight: 662.98 g/mol
• Exact Mass: 662.16
• IUPAC Name: 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• SMILES: CC(C)(N)CCC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ncccc1OC(F)(F)F
• InChI: InChI=1S/C26H25ClF6N8O4/c1-24(2,34)10-9-16(42)21-36-19(37-41(21)22-17(4-3-11-35-22)45-26(31,32)33)13-40-23(44)39(12-18(43)25(28,29)30)20(38-40)14-5-7-15(27)8-6-14/h3-8,11,18,43H,9-10,12-13,34H2,1-2H3/t18-/m0/s1
• InChIKey: NGNGSQVEYXTLTP-SFHVURJKSA-N
• XLogP: 3.91
• TPSA: 155.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.98
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 159774238) is 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is CC(C)(N)CCC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ncccc1OC(F)(F)F.

What is the InChIKey of 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The InChIKey is NGNGSQVEYXTLTP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25ClF6N8O4/c1-24(2,34)10-9-16(42)21-36-19(37-41(21)22-17(4-3-11-35-22)45-26(31,32)33)13-40-23(44)39(12-18(43)25(28,29)30)20(38-40)14-5-7-15(27)8-6-14/h3-8,11,18,43H,9-10,12-13,34H2,1-2H3/t18-/m0/s1.

What are the key properties of 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 662.98 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-amino-4-methylpentanoyl)-1-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 159774238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).