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

C30H29F4N7O3 — CID 171616738

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

N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 171616738) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 171616738
• Molecular Formula: C30H29F4N7O3
• Molecular Weight: 611.60 g/mol
• Exact Mass: 611.23
• IUPAC Name: N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide
• SMILES: Cc1nnn(Cc2ccc(C(=O)Nc3ccc(F)cc3)nc2)c1C(=O)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C30H29F4N7O3/c1-20-27(29(43)40-14-12-39(13-15-40)17-21-2-9-25(10-3-21)44-19-30(32,33)34)41(38-37-20)18-22-4-11-26(35-16-22)28(42)36-24-7-5-23(31)6-8-24/h2-11,16H,12-15,17-19H2,1H3,(H,36,42)
• InChIKey: YWPMWMGGBQTLHD-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide (CID 171616738) is N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide is Cc1nnn(Cc2ccc(C(=O)Nc3ccc(F)cc3)nc2)c1C(=O)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1.

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

The InChIKey is YWPMWMGGBQTLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N7O3/c1-20-27(29(43)40-14-12-39(13-15-40)17-21-2-9-25(10-3-21)44-19-30(32,33)34)41(38-37-20)18-22-4-11-26(35-16-22)28(42)36-24-7-5-23(31)6-8-24/h2-11,16H,12-15,17-19H2,1H3,(H,36,42).

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

N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 611.60 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 171616738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).