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-(4-methyltriazol-1-yl)acetamide

C24H21ClF3N11O3 — CID 155186475

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-(4-methyltriazol-1-yl)acetamide

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-(4-methyltriazol-1-yl)acetamide (PubChem CID 155186475) has the molecular formula C24H21ClF3N11O3 and a molecular weight of 603.95 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-(4-methyltriazol-1-yl)acetamide.

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-(4-methyltriazol-1-yl)acetamide
• PubChem CID: 155186475
• Molecular Formula: C24H21ClF3N11O3
• Molecular Weight: 603.95 g/mol
• Exact Mass: 603.15
• 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-(4-methyltriazol-1-yl)acetamide
• SMILES: Cc1cn(CC(=O)Nc2ncccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)n2)nn1
• InChI: InChI=1S/C24H21ClF3N11O3/c1-14-9-36(35-32-14)12-20(41)31-21-17(3-2-8-29-21)39-13-30-19(33-39)11-38-23(42)37(10-18(40)24(26,27)28)22(34-38)15-4-6-16(25)7-5-15/h2-9,13,18,40H,10-12H2,1H3,(H,29,31,41)/t18-/m0/s1
• InChIKey: KFPZNPNRLWBKDP-SFHVURJKSA-N
• XLogP: 1.85
• TPSA: 163.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.95
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(4-methyltriazol-1-yl)acetamide?

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-(4-methyltriazol-1-yl)acetamide (CID 155186475) 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-(4-methyltriazol-1-yl)acetamide.

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-(4-methyltriazol-1-yl)acetamide?

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-(4-methyltriazol-1-yl)acetamide is Cc1cn(CC(=O)Nc2ncccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)n2)nn1.

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-(4-methyltriazol-1-yl)acetamide?

The InChIKey is KFPZNPNRLWBKDP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21ClF3N11O3/c1-14-9-36(35-32-14)12-20(41)31-21-17(3-2-8-29-21)39-13-30-19(33-39)11-38-23(42)37(10-18(40)24(26,27)28)22(34-38)15-4-6-16(25)7-5-15/h2-9,13,18,40H,10-12H2,1H3,(H,29,31,41)/t18-/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-(4-methyltriazol-1-yl)acetamide?

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-(4-methyltriazol-1-yl)acetamide has a molecular weight of 603.95 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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-(4-methyltriazol-1-yl)acetamide is sourced from PubChem (CID 155186475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).