N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline

C25H26F4N6S — CID 168961561

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline (PubChem CID 168961561) has the molecular formula C25H26F4N6S and a molecular weight of 518.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
• PubChem CID: 168961561
• Molecular Formula: C25H26F4N6S
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
• SMILES: [H]/N=C/c1cc(C2CN(Sc3cccnn3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C25H26F4N6S/c1-17-13-22(32-20-6-4-19(26)5-7-20)18(15-30)14-21(17)23-16-35(36-24-3-2-9-31-33-24)12-11-34(23)10-8-25(27,28)29/h2-7,9,13-15,23,30,32H,8,10-12,16H2,1H3/b30-15+
• InChIKey: VBFDGSUFMPGNNR-FJEPWZHXSA-N
• XLogP: 5.98
• TPSA: 68.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline?

The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline (CID 168961561) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline.

What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline?

The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline is [H]/N=C/c1cc(C2CN(Sc3cccnn3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline?

The InChIKey is VBFDGSUFMPGNNR-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H26F4N6S/c1-17-13-22(32-20-6-4-19(26)5-7-20)18(15-30)14-21(17)23-16-35(36-24-3-2-9-31-33-24)12-11-34(23)10-8-25(27,28)29/h2-7,9,13-15,23,30,32H,8,10-12,16H2,1H3/b30-15+.

What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline?

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline has a molecular weight of 518.58 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline is sourced from PubChem (CID 168961561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).