ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline

C26H35F2N7OS — CID 168961406

About ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline

ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline (PubChem CID 168961406) has the molecular formula C26H35F2N7OS and a molecular weight of 531.68 g/mol. Its IUPAC name is ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline.

Molecular Properties

• Compound Name: ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline
• PubChem CID: 168961406
• Molecular Formula: C26H35F2N7OS
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.26
• IUPAC Name: ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline
• SMILES: CC.[H]/N=C/c1cc(C2CN(S(=O)c3cnn(C)n3)CCN2CC(C)F)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C24H29F2N7OS.C2H6/c1-16-10-22(29-20-6-4-19(26)5-7-20)18(12-27)11-21(16)23-15-33(9-8-32(23)14-17(2)25)35(34)24-13-28-31(3)30-24;1-2/h4-7,10-13,17,23,27,29H,8-9,14-15H2,1-3H3;1-2H3/b27-12+
• InChIKey: DIIRQCQDJTWQAJ-ZZSMSKJWSA-N
• XLogP: 4.77
• TPSA: 90.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline?

The IUPAC name of ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline (CID 168961406) is ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline.

What is the SMILES notation for ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline?

The canonical SMILES for ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline is CC.[H]/N=C/c1cc(C2CN(S(=O)c3cnn(C)n3)CCN2CC(C)F)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline?

The InChIKey is DIIRQCQDJTWQAJ-ZZSMSKJWSA-N. The full InChI is InChI=1S/C24H29F2N7OS.C2H6/c1-16-10-22(29-20-6-4-19(26)5-7-20)18(12-27)11-21(16)23-15-33(9-8-32(23)14-17(2)25)35(34)24-13-28-31(3)30-24;1-2/h4-7,10-13,17,23,27,29H,8-9,14-15H2,1-3H3;1-2H3/b27-12+;.

What are the key properties of ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline?

ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline has a molecular weight of 531.68 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 168961406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).