1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea

C28H28ClF2N7O3 — CID 70026905

About 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea

1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea (PubChem CID 70026905) has the molecular formula C28H28ClF2N7O3 and a molecular weight of 584.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea
• PubChem CID: 70026905
• Molecular Formula: C28H28ClF2N7O3
• Molecular Weight: 584.03 g/mol
• Exact Mass: 583.19
• IUPAC Name: 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea
• SMILES: NC(=O)N(c1ccc(Cl)cc1)N1CCN(c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)CC1
• InChI: InChI=1S/C28H28ClF2N7O3/c29-20-1-4-23(5-2-20)38(27(32)39)37-13-11-35(12-14-37)22-6-8-24(9-7-22)41-17-28(40,16-36-19-33-18-34-36)25-10-3-21(30)15-26(25)31/h1-10,15,18-19,40H,11-14,16-17H2,(H2,32,39)
• InChIKey: BVJXSMKJNFXCHT-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.03
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea?

The IUPAC name of 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea (CID 70026905) is 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea is NC(=O)N(c1ccc(Cl)cc1)N1CCN(c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)CC1.

What is the InChIKey of 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea?

The InChIKey is BVJXSMKJNFXCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N7O3/c29-20-1-4-23(5-2-20)38(27(32)39)37-13-11-35(12-14-37)22-6-8-24(9-7-22)41-17-28(40,16-36-19-33-18-34-36)25-10-3-21(30)15-26(25)31/h1-10,15,18-19,40H,11-14,16-17H2,(H2,32,39).

What are the key properties of 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea?

1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea has a molecular weight of 584.03 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea is sourced from PubChem (CID 70026905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).