4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one

C23H25F3N4O2 — CID 158967495

IUPAC4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one
SMILESO=C(CCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)18-6-2-1-5-17(18)22(32)30-14-12-29(13-15-30)21-11-10-19(27-28-21)20(31)7-3-4-16-8-9-16/h1-2,5-6,10-11,16H,3-4,7-9,12-15H2
InChIKeyYRUYTKLMAVSHCA-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.22
Rot. Bonds7

About 4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one

4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one (PubChem CID 158967495) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one.

Molecular Properties

Compound Name4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one
PubChem CID158967495
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one
SMILESO=C(CCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)18-6-2-1-5-17(18)22(32)30-14-12-29(13-15-30)21-11-10-19(27-28-21)20(31)7-3-4-16-8-9-16/h1-2,5-6,10-11,16H,3-4,7-9,12-15H2
InChIKeyYRUYTKLMAVSHCA-UHFFFAOYSA-N
XLogP4.22
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829
hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 174505043
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(4-cyclopropylbutyl)carbamate
CID 67418376
N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11698083
N-(2,2-difluoro-2-phenylethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012136
N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012400
N-(2,6-dichlorophenyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 66849746
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121053728
N-(2-cyclopropylethyl)-6-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11178786
N-[3-(4-fluorophenyl)propyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 25095984
N-(2,4-dimethylphenyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 66850169
4-cyclopropyl-1-[6-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyridazin-3-yl]butan-1-one
CID 158594279

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one?
The IUPAC name of 4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one (CID 158967495) is 4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one.
What is the SMILES notation for 4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one?
The canonical SMILES for 4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one is O=C(CCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of 4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one?
The InChIKey is YRUYTKLMAVSHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)18-6-2-1-5-17(18)22(32)30-14-12-29(13-15-30)21-11-10-19(27-28-21)20(31)7-3-4-16-8-9-16/h1-2,5-6,10-11,16H,3-4,7-9,12-15H2.
What are the key properties of 4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one?
4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one has a molecular weight of 446.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one is sourced from PubChem (CID 158967495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).