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

C21H18F3N7O3 — CID 67419712

IUPAC[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate
SMILESO=C(Nc1cccnn1)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C21H18F3N7O3/c22-21(23,24)15-5-2-1-4-14(15)19(32)31-12-10-30(11-13-31)17-7-8-18(29-28-17)34-20(33)26-16-6-3-9-25-27-16/h1-9H,10-13H2,(H,26,27,33)
InChIKeyDRJNFFSMUDSUCN-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.86
Rot. Bonds4

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

[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate (PubChem CID 67419712) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate.

Molecular Properties

Compound Name[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate
PubChem CID67419712
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate
SMILESO=C(Nc1cccnn1)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C21H18F3N7O3/c22-21(23,24)15-5-2-1-4-14(15)19(32)31-12-10-30(11-13-31)17-7-8-18(29-28-17)34-20(33)26-16-6-3-9-25-27-16/h1-9H,10-13H2,(H,26,27,33)
InChIKeyDRJNFFSMUDSUCN-UHFFFAOYSA-N
XLogP2.86
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate
CID 67418605
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-chloro-4-methylphenyl)carbamate
CID 67420230
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate
CID 67418186
[4-(6-phenoxypyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 30774042
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(4-cyclopropylbutyl)carbamate
CID 67418376
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-methoxy-3,3-dimethylbutyl)carbamate
CID 67418836
butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate
CID 66849865
fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
CID 174490378
1-cyclohexyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
CID 11340510
N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829
1-(1-phenylethyl)-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
CID 69267018
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121053728

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate?
The IUPAC name of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate (CID 67419712) is [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate.
What is the SMILES notation for [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate?
The canonical SMILES for [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate is O=C(Nc1cccnn1)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate?
The InChIKey is DRJNFFSMUDSUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c22-21(23,24)15-5-2-1-4-14(15)19(32)31-12-10-30(11-13-31)17-7-8-18(29-28-17)34-20(33)26-16-6-3-9-25-27-16/h1-9H,10-13H2,(H,26,27,33).
What are the key properties of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate?
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate has a molecular weight of 473.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate is sourced from PubChem (CID 67419712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).