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

C25H27F4N5O2S2 — CID 168812972

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

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline (PubChem CID 168812972) has the molecular formula C25H27F4N5O2S2 and a molecular weight of 569.65 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
• PubChem CID: 168812972
• Molecular Formula: C25H27F4N5O2S2
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.15
• IUPAC Name: N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
• SMILES: [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3csc(C)n3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C25H27F4N5O2S2/c1-16-11-22(32-20-5-3-19(26)4-6-20)18(13-30)12-21(16)23-14-34(10-9-33(23)8-7-25(27,28)29)38(35,36)24-15-37-17(2)31-24/h3-6,11-13,15,23,30,32H,7-10,14H2,1-2H3/b30-13+/t23-/m1/s1
• InChIKey: ZNGGXZVDQFGGFH-MXJZZWPJSA-N
• XLogP: 5.64
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.64
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 N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline?

The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline (CID 168812972) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(2-methyl-1,3-thiazol-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-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline?

The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline is [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3csc(C)n3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1.

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

The InChIKey is ZNGGXZVDQFGGFH-MXJZZWPJSA-N. The full InChI is InChI=1S/C25H27F4N5O2S2/c1-16-11-22(32-20-5-3-19(26)4-6-20)18(13-30)12-21(16)23-14-34(10-9-33(23)8-7-25(27,28)29)38(35,36)24-15-37-17(2)31-24/h3-6,11-13,15,23,30,32H,7-10,14H2,1-2H3/b30-13+/t23-/m1/s1.

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

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline has a molecular weight of 569.65 g/mol, XLogP of 5.64, 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-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline is sourced from PubChem (CID 168812972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).