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

C26H26F3N5O4 — CID 67011362

IUPAC3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCc1cc(C)cc(C(N)=O)c1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C9H11NO/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;1-6-3-7(2)5-8(4-6)9(10)11/h1-6H,7-10H2,(H,26,27);3-5H,1-2H3,(H2,10,11)
InChIKeyNCJQRHYUNFJJGA-UHFFFAOYSA-N
MW529.52 g/mol
LogP3.56
Rot. Bonds4

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

3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 67011362) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID67011362
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Name3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCc1cc(C)cc(C(N)=O)c1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C9H11NO/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;1-6-3-7(2)5-8(4-6)9(10)11/h1-6H,7-10H2,(H,26,27);3-5H,1-2H3,(H2,10,11)
InChIKeyNCJQRHYUNFJJGA-UHFFFAOYSA-N
XLogP3.56
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 67011362) is 3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is Cc1cc(C)cc(C(N)=O)c1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is NCJQRHYUNFJJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3.C9H11NO/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;1-6-3-7(2)5-8(4-6)9(10)11/h1-6H,7-10H2,(H,26,27);3-5H,1-2H3,(H2,10,11).
What are the key properties of 3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 529.52 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67011362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).