N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C28H26F5N7O2 — CID 53330154

About N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 53330154) has the molecular formula C28H26F5N7O2 and a molecular weight of 587.55 g/mol. Its IUPAC name is N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 53330154
• Molecular Formula: C28H26F5N7O2
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.21
• IUPAC Name: N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1)c1cccnc1
• InChI: InChI=1S/C28H26F5N7O2/c29-20-3-5-22(24(30)12-20)27(42,16-40-18-35-17-36-40)15-38-8-10-39(11-9-38)25-6-4-21(13-23(25)28(31,32)33)37-26(41)19-2-1-7-34-14-19/h1-7,12-14,17-18,42H,8-11,15-16H2,(H,37,41)
• InChIKey: LOFHTUQBPDIWMT-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 53330154) is N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1)c1cccnc1.

What is the InChIKey of N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is LOFHTUQBPDIWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5N7O2/c29-20-3-5-22(24(30)12-20)27(42,16-40-18-35-17-36-40)15-38-8-10-39(11-9-38)25-6-4-21(13-23(25)28(31,32)33)37-26(41)19-2-1-7-34-14-19/h1-7,12-14,17-18,42H,8-11,15-16H2,(H,37,41).

What are the key properties of N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 587.55 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 53330154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).