methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate

C26H24F3N3O4 — CID 55513260

IUPACmethyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)CC1
InChIInChI=1S/C26H24F3N3O4/c1-17-15-21(33)22(30-32(17)20-10-6-9-19(16-20)26(27,28)29)23(34)31-13-11-25(12-14-31,24(35)36-2)18-7-4-3-5-8-18/h3-10,15-16H,11-14H2,1-2H3
InChIKeyZHWMPLCRLPYYEU-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.91
Rot. Bonds4

About methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 55513260) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate
PubChem CID55513260
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Namemethyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)CC1
InChIInChI=1S/C26H24F3N3O4/c1-17-15-21(33)22(30-32(17)20-10-6-9-19(16-20)26(27,28)29)23(34)31-13-11-25(12-14-31,24(35)36-2)18-7-4-3-5-8-18/h3-10,15-16H,11-14H2,1-2H3
InChIKeyZHWMPLCRLPYYEU-UHFFFAOYSA-N
XLogP3.91
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27825031
6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46564640
2-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 31349526
6-methyl-3-(4-propanoyl-1,4-diazepane-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60538577
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27756533
4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715768
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
CID 119412676
6-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395568
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
4-methoxycarbonyl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 152780099
[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 9063337
3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
CID 8869762

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate (CID 55513260) is methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)CC1.
What is the InChIKey of methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is ZHWMPLCRLPYYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-17-15-21(33)22(30-32(17)20-10-6-9-19(16-20)26(27,28)29)23(34)31-13-11-25(12-14-31,24(35)36-2)18-7-4-3-5-8-18/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 499.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 55513260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).