2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C24H21F4N5O4 — CID 67012298

IUPAC2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESNC(=O)c1ccccc1F.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C7H6FNO/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)13-5-6-21-22-14(13)16(26)27;8-6-4-2-1-3-5(6)7(9)10/h1-6H,7-10H2,(H,26,27);1-4H,(H2,9,10)
InChIKeyGATXZSAMSYPQNE-UHFFFAOYSA-N
MW519.46 g/mol
LogP3.08
Rot. Bonds4

About 2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 67012298) has the molecular formula C24H21F4N5O4 and a molecular weight of 519.46 g/mol. Its IUPAC name is 2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID67012298
Molecular FormulaC24H21F4N5O4
Molecular Weight519.46 g/mol
Exact Mass519.15
IUPAC Name2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESNC(=O)c1ccccc1F.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C7H6FNO/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)13-5-6-21-22-14(13)16(26)27;8-6-4-2-1-3-5(6)7(9)10/h1-6H,7-10H2,(H,26,27);1-4H,(H2,9,10)
InChIKeyGATXZSAMSYPQNE-UHFFFAOYSA-N
XLogP3.08
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 67012298) is 2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is NC(=O)c1ccccc1F.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is GATXZSAMSYPQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3.C7H6FNO/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)13-5-6-21-22-14(13)16(26)27;8-6-4-2-1-3-5(6)7(9)10/h1-6H,7-10H2,(H,26,27);1-4H,(H2,9,10).
What are the key properties of 2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 519.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67012298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).