5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide

C30H30F3N7O3 — CID 171616762

About 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide

5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide (PubChem CID 171616762) has the molecular formula C30H30F3N7O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide
• PubChem CID: 171616762
• Molecular Formula: C30H30F3N7O3
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.24
• IUPAC Name: 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide
• SMILES: Cc1nnn(Cc2ccc(C(=O)Nc3ccccc3)nc2)c1C(=O)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C30H30F3N7O3/c1-21-27(40(37-36-21)19-23-9-12-26(34-17-23)28(41)35-24-5-3-2-4-6-24)29(42)39-15-13-38(14-16-39)18-22-7-10-25(11-8-22)43-20-30(31,32)33/h2-12,17H,13-16,18-20H2,1H3,(H,35,41)
• InChIKey: UHZVCTKRDYZLCR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide?

The IUPAC name of 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide (CID 171616762) is 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide.

What is the SMILES notation for 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide?

The canonical SMILES for 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide is Cc1nnn(Cc2ccc(C(=O)Nc3ccccc3)nc2)c1C(=O)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1.

What is the InChIKey of 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide?

The InChIKey is UHZVCTKRDYZLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O3/c1-21-27(40(37-36-21)19-23-9-12-26(34-17-23)28(41)35-24-5-3-2-4-6-24)29(42)39-15-13-38(14-16-39)18-22-7-10-25(11-8-22)43-20-30(31,32)33/h2-12,17H,13-16,18-20H2,1H3,(H,35,41).

What are the key properties of 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide?

5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide has a molecular weight of 593.61 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-phenylpyridine-2-carboxamide is sourced from PubChem (CID 171616762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).