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

C33H46F2N6O2 — CID 53329087

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

N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]dodecanamide (PubChem CID 53329087) has the molecular formula C33H46F2N6O2 and a molecular weight of 596.77 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]phenyl]dodecanamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]dodecanamide
• PubChem CID: 53329087
• Molecular Formula: C33H46F2N6O2
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.37
• IUPAC Name: N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
• InChI: InChI=1S/C33H46F2N6O2/c1-2-3-4-5-6-7-8-9-10-11-32(42)38-28-13-15-29(16-14-28)40-20-18-39(19-21-40)23-33(43,24-41-26-36-25-37-41)30-17-12-27(34)22-31(30)35/h12-17,22,25-26,43H,2-11,18-21,23-24H2,1H3,(H,38,42)
• InChIKey: DFLVXZWFNWCDIQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]phenyl]dodecanamide?

The IUPAC name of N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]dodecanamide (CID 53329087) is N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]dodecanamide.

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]phenyl]dodecanamide?

The canonical SMILES for N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]dodecanamide is CCCCCCCCCCCC(=O)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1.

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]phenyl]dodecanamide?

The InChIKey is DFLVXZWFNWCDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2N6O2/c1-2-3-4-5-6-7-8-9-10-11-32(42)38-28-13-15-29(16-14-28)40-20-18-39(19-21-40)23-33(43,24-41-26-36-25-37-41)30-17-12-27(34)22-31(30)35/h12-17,22,25-26,43H,2-11,18-21,23-24H2,1H3,(H,38,42).

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]phenyl]dodecanamide?

N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]dodecanamide has a molecular weight of 596.77 g/mol, XLogP of 6.13, 17 rotatable bonds, 2 hydrogen bond donors, and 7 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]phenyl]dodecanamide is sourced from PubChem (CID 53329087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).