N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline

C24H27F4N7O2S — CID 168812776

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

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline (PubChem CID 168812776) has the molecular formula C24H27F4N7O2S and a molecular weight of 553.59 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
• PubChem CID: 168812776
• Molecular Formula: C24H27F4N7O2S
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
• SMILES: [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C24H27F4N7O2S/c1-16-11-21(31-19-5-3-18(25)4-6-19)17(13-29)12-20(16)22-15-35(10-9-34(22)8-7-24(26,27)28)38(36,37)23-14-30-33(2)32-23/h3-6,11-14,22,29,31H,7-10,15H2,1-2H3/b29-13+/t22-/m0/s1
• InChIKey: PWOZAIPTYIBTGK-JGMDMLBRSA-N
• XLogP: 4.00
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline (CID 168812776) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline.

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

The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1.

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

The InChIKey is PWOZAIPTYIBTGK-JGMDMLBRSA-N. The full InChI is InChI=1S/C24H27F4N7O2S/c1-16-11-21(31-19-5-3-18(25)4-6-19)17(13-29)12-20(16)22-15-35(10-9-34(22)8-7-24(26,27)28)38(36,37)23-14-30-33(2)32-23/h3-6,11-14,22,29,31H,7-10,15H2,1-2H3/b29-13+/t22-/m0/s1.

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

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline has a molecular weight of 553.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline is sourced from PubChem (CID 168812776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).