1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C28H26Cl2F2N6O — CID 16728397

About 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 16728397) has the molecular formula C28H26Cl2F2N6O and a molecular weight of 571.46 g/mol. Its IUPAC name is 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 16728397
• Molecular Formula: C28H26Cl2F2N6O
• Molecular Weight: 571.46 g/mol
• Exact Mass: 570.15
• IUPAC Name: 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: OC(CN1CCN(c2ccc(/N=C/c3ccc(Cl)c(Cl)c3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C28H26Cl2F2N6O/c29-25-8-1-20(13-26(25)30)15-34-22-3-5-23(6-4-22)37-11-9-36(10-12-37)16-28(39,17-38-19-33-18-35-38)24-7-2-21(31)14-27(24)32/h1-8,13-15,18-19,39H,9-12,16-17H2/b34-15+
• InChIKey: RWBXRJFYKDEKNP-PUHLOBNQSA-N
• XLogP: 5.32
• TPSA: 69.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 16728397) is 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(c2ccc(/N=C/c3ccc(Cl)c(Cl)c3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is RWBXRJFYKDEKNP-PUHLOBNQSA-N. The full InChI is InChI=1S/C28H26Cl2F2N6O/c29-25-8-1-20(13-26(25)30)15-34-22-3-5-23(6-4-22)37-11-9-36(10-12-37)16-28(39,17-38-19-33-18-35-38)24-7-2-21(31)14-27(24)32/h1-8,13-15,18-19,39H,9-12,16-17H2/b34-15+.

What are the key properties of 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 571.46 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 16728397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).