[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate

C24H21F4N5O3 — CID 67418605

About [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate

[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate (PubChem CID 67418605) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate
• PubChem CID: 67418605
• Molecular Formula: C24H21F4N5O3
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.16
• IUPAC Name: [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate
• SMILES: Cc1ccc(F)c(NC(=O)Oc2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)c1
• InChI: InChI=1S/C24H21F4N5O3/c1-15-6-7-18(25)19(14-15)29-23(35)36-21-9-8-20(30-31-21)32-10-12-33(13-11-32)22(34)16-4-2-3-5-17(16)24(26,27)28/h2-9,14H,10-13H2,1H3,(H,29,35)
• InChIKey: KBOIUCVPKOMYGC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate?

The IUPAC name of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate (CID 67418605) is [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate.

What is the SMILES notation for [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate?

The canonical SMILES for [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate is Cc1ccc(F)c(NC(=O)Oc2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)c1.

What is the InChIKey of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate?

The InChIKey is KBOIUCVPKOMYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c1-15-6-7-18(25)19(14-15)29-23(35)36-21-9-8-20(30-31-21)32-10-12-33(13-11-32)22(34)16-4-2-3-5-17(16)24(26,27)28/h2-9,14H,10-13H2,1H3,(H,29,35).

What are the key properties of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate?

[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate has a molecular weight of 503.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate is sourced from PubChem (CID 67418605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).