4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

C26H32F3N7S — CID 168961638

About 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (PubChem CID 168961638) has the molecular formula C26H32F3N7S and a molecular weight of 531.65 g/mol. Its IUPAC name is 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

Molecular Properties

• Compound Name: 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• PubChem CID: 168961638
• Molecular Formula: C26H32F3N7S
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.24
• IUPAC Name: 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• SMILES: [H]/N=C/c1cc(C2CN(Sc3cnn(C)n3)CCN2CC(C)C(C)(F)F)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C26H32F3N7S/c1-17-11-23(32-21-7-5-20(27)6-8-21)19(13-30)12-22(17)24-16-36(37-25-14-31-34(4)33-25)10-9-35(24)15-18(2)26(3,28)29/h5-8,11-14,18,24,30,32H,9-10,15-16H2,1-4H3/b30-13+
• InChIKey: LKYIOENHQMGXLY-VVEOGCPPSA-N
• XLogP: 5.66
• TPSA: 73.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The IUPAC name of 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (CID 168961638) is 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

What is the SMILES notation for 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The canonical SMILES for 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is [H]/N=C/c1cc(C2CN(Sc3cnn(C)n3)CCN2CC(C)C(C)(F)F)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The InChIKey is LKYIOENHQMGXLY-VVEOGCPPSA-N. The full InChI is InChI=1S/C26H32F3N7S/c1-17-11-23(32-21-7-5-20(27)6-8-21)19(13-30)12-22(17)24-16-36(37-25-14-31-34(4)33-25)10-9-35(24)15-18(2)26(3,28)29/h5-8,11-14,18,24,30,32H,9-10,15-16H2,1-4H3/b30-13+.

What are the key properties of 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline has a molecular weight of 531.65 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 168961638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).