4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

C28H36FN7O2S — CID 168812754

About 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (PubChem CID 168812754) has the molecular formula C28H36FN7O2S and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

Molecular Properties

• Compound Name: 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• PubChem CID: 168812754
• Molecular Formula: C28H36FN7O2S
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.26
• IUPAC Name: 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• SMILES: [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC2CC(C)(C)C2)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C28H36FN7O2S/c1-19-11-25(32-23-7-5-22(29)6-8-23)21(15-30)12-24(19)26-18-36(39(37,38)27-16-31-34(4)33-27)10-9-35(26)17-20-13-28(2,3)14-20/h5-8,11-12,15-16,20,26,30,32H,9-10,13-14,17-18H2,1-4H3/b30-15+/t26-/m0/s1
• InChIKey: OOXLNAVUPZRBGB-WHYXJLTFSA-N
• XLogP: 4.49
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.49
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 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The IUPAC name of 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (CID 168812754) is 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

What is the SMILES notation for 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The canonical SMILES for 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC2CC(C)(C)C2)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The InChIKey is OOXLNAVUPZRBGB-WHYXJLTFSA-N. The full InChI is InChI=1S/C28H36FN7O2S/c1-19-11-25(32-23-7-5-22(29)6-8-23)21(15-30)12-24(19)26-18-36(39(37,38)27-16-31-34(4)33-27)10-9-35(26)17-20-13-28(2,3)14-20/h5-8,11-12,15-16,20,26,30,32H,9-10,13-14,17-18H2,1-4H3/b30-15+/t26-/m0/s1.

What are the key properties of 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline has a molecular weight of 553.71 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 168812754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).