1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine

C41H46F6N8O2 — CID 164965524

IUPAC1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine
SMILESCC(=O)Cc1ccc(C2CC2)cc1.FC(F)(F)c1ccc(N2CCNCC2)nn1.O=C(Cc1ccc(C2CC2)cc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C20H21F3N4O.C12H14O.C9H11F3N4/c21-20(22,23)17-7-8-18(25-24-17)26-9-11-27(12-10-26)19(28)13-14-1-3-15(4-2-14)16-5-6-16;1-9(13)8-10-2-4-11(5-3-10)12-6-7-12;10-9(11,12)7-1-2-8(15-14-7)16-5-3-13-4-6-16/h1-4,7-8,16H,5-6,9-13H2;2-5,12H,6-8H2,1H3;1-2,13H,3-6H2
InChIKeyCKSSZBYHRBEXAW-UHFFFAOYSA-N
MW796.86 g/mol
LogP6.86
Rot. Bonds8

About 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine

1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine (PubChem CID 164965524) has the molecular formula C41H46F6N8O2 and a molecular weight of 796.86 g/mol. Its IUPAC name is 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine
PubChem CID164965524
Molecular FormulaC41H46F6N8O2
Molecular Weight796.86 g/mol
Exact Mass796.36
IUPAC Name1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine
SMILESCC(=O)Cc1ccc(C2CC2)cc1.FC(F)(F)c1ccc(N2CCNCC2)nn1.O=C(Cc1ccc(C2CC2)cc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C20H21F3N4O.C12H14O.C9H11F3N4/c21-20(22,23)17-7-8-18(25-24-17)26-9-11-27(12-10-26)19(28)13-14-1-3-15(4-2-14)16-5-6-16;1-9(13)8-10-2-4-11(5-3-10)12-6-7-12;10-9(11,12)7-1-2-8(15-14-7)16-5-3-13-4-6-16/h1-4,7-8,16H,5-6,9-13H2;2-5,12H,6-8H2,1H3;1-2,13H,3-6H2
InChIKeyCKSSZBYHRBEXAW-UHFFFAOYSA-N
XLogP6.86
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine with MolForge

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Related Compounds

2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 155161650
2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 155161643
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethanone
CID 142616895
N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide
CID 155701537
tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide
CID 165044097
cyclopentyl-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 133433606
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122345972
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 56699956
N-ethyl-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 133418255
2-(4-cyclopropylphenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 155161689
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 139547947
1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
CID 153436126

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine?
The IUPAC name of 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine (CID 164965524) is 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine is CC(=O)Cc1ccc(C2CC2)cc1.FC(F)(F)c1ccc(N2CCNCC2)nn1.O=C(Cc1ccc(C2CC2)cc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1.
What is the InChIKey of 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine?
The InChIKey is CKSSZBYHRBEXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O.C12H14O.C9H11F3N4/c21-20(22,23)17-7-8-18(25-24-17)26-9-11-27(12-10-26)19(28)13-14-1-3-15(4-2-14)16-5-6-16;1-9(13)8-10-2-4-11(5-3-10)12-6-7-12;10-9(11,12)7-1-2-8(15-14-7)16-5-3-13-4-6-16/h1-4,7-8,16H,5-6,9-13H2;2-5,12H,6-8H2,1H3;1-2,13H,3-6H2.
What are the key properties of 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine?
1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine has a molecular weight of 796.86 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylphenyl)propan-2-one;2-(4-cyclopropylphenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone;3-piperazin-1-yl-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 164965524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).