2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C24H20F5N5O4 — CID 67011528

IUPAC2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESNC(=O)c1cc(F)ccc1F.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C7H5F2NO/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;8-4-1-2-6(9)5(3-4)7(10)11/h1-6H,7-10H2,(H,26,27);1-3H,(H2,10,11)
InChIKeyLCEZLTMKIWQIHB-UHFFFAOYSA-N
MW537.45 g/mol
LogP3.22
Rot. Bonds4

About 2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 67011528) has the molecular formula C24H20F5N5O4 and a molecular weight of 537.45 g/mol. Its IUPAC name is 2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID67011528
Molecular FormulaC24H20F5N5O4
Molecular Weight537.45 g/mol
Exact Mass537.14
IUPAC Name2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESNC(=O)c1cc(F)ccc1F.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C7H5F2NO/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;8-4-1-2-6(9)5(3-4)7(10)11/h1-6H,7-10H2,(H,26,27);1-3H,(H2,10,11)
InChIKeyLCEZLTMKIWQIHB-UHFFFAOYSA-N
XLogP3.22
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 67011528) is 2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is NC(=O)c1cc(F)ccc1F.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is LCEZLTMKIWQIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3.C7H5F2NO/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;8-4-1-2-6(9)5(3-4)7(10)11/h1-6H,7-10H2,(H,26,27);1-3H,(H2,10,11).
What are the key properties of 2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 537.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluorobenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67011528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).