N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C25H22F3N5O4 — CID 91323024

About N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 91323024) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 91323024
• Molecular Formula: C25H22F3N5O4
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
• InChI: InChI=1S/C25H22F3N5O4/c26-25(27,28)18-4-2-1-3-17(18)24(35)33-11-9-32(10-12-33)22-8-6-19(30-31-22)23(34)29-14-16-5-7-20-21(13-16)37-15-36-20/h1-8,13H,9-12,14-15H2,(H,29,34)
• InChIKey: DTJICJPQTIWVPU-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 91323024) is N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is DTJICJPQTIWVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c26-25(27,28)18-4-2-1-3-17(18)24(35)33-11-9-32(10-12-33)22-8-6-19(30-31-22)23(34)29-14-16-5-7-20-21(13-16)37-15-36-20/h1-8,13H,9-12,14-15H2,(H,29,34).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 91323024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).