2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide

C28H26ClF3N6O2 — CID 23584027

About 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide

2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide (PubChem CID 23584027) has the molecular formula C28H26ClF3N6O2 and a molecular weight of 571.00 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide
• PubChem CID: 23584027
• Molecular Formula: C28H26ClF3N6O2
• Molecular Weight: 571.00 g/mol
• Exact Mass: 570.18
• IUPAC Name: 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccccc1Cl
• InChI: InChI=1S/C28H26ClF3N6O2/c29-23-4-2-1-3-21(23)27(39)35-20-6-8-26(25(32)14-20)37-11-9-36(10-12-37)15-28(40,16-38-18-33-17-34-38)22-7-5-19(30)13-24(22)31/h1-8,13-14,17-18,40H,9-12,15-16H2,(H,35,39)
• InChIKey: IDMZIBZGPBRQTC-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.00
LogP ≤ 5	4.31
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'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide?

The IUPAC name of 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide (CID 23584027) is 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide?

The canonical SMILES for 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide is O=C(Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide?

The InChIKey is IDMZIBZGPBRQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O2/c29-23-4-2-1-3-21(23)27(39)35-20-6-8-26(25(32)14-20)37-11-9-36(10-12-37)15-28(40,16-38-18-33-17-34-38)22-7-5-19(30)13-24(22)31/h1-8,13-14,17-18,40H,9-12,15-16H2,(H,35,39).

What are the key properties of 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide?

2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide has a molecular weight of 571.00 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide is sourced from PubChem (CID 23584027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).