hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C23H28F3N5O4 — CID 174505043

IUPAChexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCCCCCC(N)=O.O=C(O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C17H15F3N4O3.C6H13NO/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)14-6-5-13(16(26)27)21-22-14;1-2-3-4-5-6(7)8/h1-6H,7-10H2,(H,26,27);2-5H2,1H3,(H2,7,8)
InChIKeyCTYJQDWASZFZER-UHFFFAOYSA-N
MW495.50 g/mol
LogP3.21
Rot. Bonds7

About hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 174505043) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Namehexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID174505043
Molecular FormulaC23H28F3N5O4
Molecular Weight495.50 g/mol
Exact Mass495.21
IUPAC Namehexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCCCCCC(N)=O.O=C(O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C17H15F3N4O3.C6H13NO/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)14-6-5-13(16(26)27)21-22-14;1-2-3-4-5-6(7)8/h1-6H,7-10H2,(H,26,27);2-5H2,1H3,(H2,7,8)
InChIKeyCTYJQDWASZFZER-UHFFFAOYSA-N
XLogP3.21
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11698083
N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012400
4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one
CID 158967495
N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829
butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate
CID 66849865
N-(2,2-difluoro-2-phenylethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012136
N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]heptanamide
CID 66905780
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121053728
6-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850025
N-(2,6-dichlorophenyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 66849746
[4-(6-phenoxypyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 30774042
N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 11213066

Frequently Asked Questions

What is the IUPAC name of hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 174505043) is hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is CCCCCC(N)=O.O=C(O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is CTYJQDWASZFZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3.C6H13NO/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)14-6-5-13(16(26)27)21-22-14;1-2-3-4-5-6(7)8/h1-6H,7-10H2,(H,26,27);2-5H2,1H3,(H2,7,8).
What are the key properties of hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 495.50 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 174505043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).