butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate

C21H24F3N5O3 — CID 66849865

IUPACbutyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate
SMILESCCCCOC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C21H24F3N5O3/c1-2-3-14-32-20(31)25-17-8-9-18(27-26-17)28-10-12-29(13-11-28)19(30)15-6-4-5-7-16(15)21(22,23)24/h4-9H,2-3,10-14H2,1H3,(H,25,26,31)
InChIKeyVFLFJFVCZQFPQK-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.81
Rot. Bonds6

About butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate

butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate (PubChem CID 66849865) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate
PubChem CID66849865
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Namebutyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate
SMILESCCCCOC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C21H24F3N5O3/c1-2-3-14-32-20(31)25-17-8-9-18(27-26-17)28-10-12-29(13-11-28)19(30)15-6-4-5-7-16(15)21(22,23)24/h4-9H,2-3,10-14H2,1H3,(H,25,26,31)
InChIKeyVFLFJFVCZQFPQK-UHFFFAOYSA-N
XLogP3.81
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 174505043
N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11698083
fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
CID 174490378
N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012400
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate
CID 67419712
1-(1-phenylethyl)-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
CID 69267018
1-cyclohexyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
CID 11340510
pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
CID 174538489
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121053728
N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829
N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]heptanamide
CID 66905780

Frequently Asked Questions

What is the IUPAC name of butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate?
The IUPAC name of butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate (CID 66849865) is butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate.
What is the SMILES notation for butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate?
The canonical SMILES for butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate is CCCCOC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate?
The InChIKey is VFLFJFVCZQFPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-2-3-14-32-20(31)25-17-8-9-18(27-26-17)28-10-12-29(13-11-28)19(30)15-6-4-5-7-16(15)21(22,23)24/h4-9H,2-3,10-14H2,1H3,(H,25,26,31).
What are the key properties of butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate?
butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate has a molecular weight of 451.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate is sourced from PubChem (CID 66849865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).