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

C28H27Cl2F2N7O3 — CID 18756100

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

1-(2,4-dichlorophenyl)-3-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea (PubChem CID 18756100) has the molecular formula C28H27Cl2F2N7O3 and a molecular weight of 618.47 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[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-(2,4-dichlorophenyl)-3-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea
• PubChem CID: 18756100
• Molecular Formula: C28H27Cl2F2N7O3
• Molecular Weight: 618.47 g/mol
• Exact Mass: 617.15
• IUPAC Name: 1-(2,4-dichlorophenyl)-3-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea
• SMILES: O=C(Nc1ccc(Cl)cc1Cl)NN1CCN(c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)CC1
• InChI: InChI=1S/C28H27Cl2F2N7O3/c29-19-1-8-26(24(30)13-19)35-27(40)36-38-11-9-37(10-12-38)21-3-5-22(6-4-21)42-16-28(41,15-39-18-33-17-34-39)23-7-2-20(31)14-25(23)32/h1-8,13-14,17-18,41H,9-12,15-16H2,(H2,35,36,40)
• InChIKey: VDSKQSPPXPYRGQ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 107.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.47
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
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-(2,4-dichlorophenyl)-3-[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-(2,4-dichlorophenyl)-3-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea (CID 18756100) is 1-(2,4-dichlorophenyl)-3-[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-(2,4-dichlorophenyl)-3-[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-(2,4-dichlorophenyl)-3-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea is O=C(Nc1ccc(Cl)cc1Cl)NN1CCN(c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)CC1.

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

The InChIKey is VDSKQSPPXPYRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F2N7O3/c29-19-1-8-26(24(30)13-19)35-27(40)36-38-11-9-37(10-12-38)21-3-5-22(6-4-21)42-16-28(41,15-39-18-33-17-34-39)23-7-2-20(31)14-25(23)32/h1-8,13-14,17-18,41H,9-12,15-16H2,(H2,35,36,40).

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

1-(2,4-dichlorophenyl)-3-[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 618.47 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-3-[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 18756100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).