3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid

C26H23F4N5O2 — CID 85469073

About 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid (PubChem CID 85469073) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid
• PubChem CID: 85469073
• Molecular Formula: C26H23F4N5O2
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.18
• IUPAC Name: 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid
• SMILES: CN1CCN(Cc2cccc(-c3c(F)c(F)c(-c4cc(C(=O)O)c5c(c4)nnn5C)c(F)c3F)c2)CC1
• InChI: InChI=1S/C26H23F4N5O2/c1-33-6-8-35(9-7-33)13-14-4-3-5-15(10-14)19-21(27)23(29)20(24(30)22(19)28)16-11-17(26(36)37)25-18(12-16)31-32-34(25)2/h3-5,10-12H,6-9,13H2,1-2H3,(H,36,37)
• InChIKey: FNUTZPNSCOECCA-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid?

The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid (CID 85469073) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid.

What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid?

The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid is CN1CCN(Cc2cccc(-c3c(F)c(F)c(-c4cc(C(=O)O)c5c(c4)nnn5C)c(F)c3F)c2)CC1.

What is the InChIKey of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid?

The InChIKey is FNUTZPNSCOECCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-33-6-8-35(9-7-33)13-14-4-3-5-15(10-14)19-21(27)23(29)20(24(30)22(19)28)16-11-17(26(36)37)25-18(12-16)31-32-34(25)2/h3-5,10-12H,6-9,13H2,1-2H3,(H,36,37).

What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid?

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 513.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85469073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).