2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one

C20H22F3N3O2 — CID 45242524

IUPAC2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one
SMILESCn1nc(C(=O)N2CCCC(CCc3ccccc3C(F)(F)F)C2)ccc1=O
InChIInChI=1S/C20H22F3N3O2/c1-25-18(27)11-10-17(24-25)19(28)26-12-4-5-14(13-26)8-9-15-6-2-3-7-16(15)20(21,22)23/h2-3,6-7,10-11,14H,4-5,8-9,12-13H2,1H3
InChIKeyHCFAQZIBCHGFPJ-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.28
Rot. Bonds4

About 2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one

2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one (PubChem CID 45242524) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one
PubChem CID45242524
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one
SMILESCn1nc(C(=O)N2CCCC(CCc3ccccc3C(F)(F)F)C2)ccc1=O
InChIInChI=1S/C20H22F3N3O2/c1-25-18(27)11-10-17(24-25)19(28)26-12-4-5-14(13-26)8-9-15-6-2-3-7-16(15)20(21,22)23/h2-3,6-7,10-11,14H,4-5,8-9,12-13H2,1H3
InChIKeyHCFAQZIBCHGFPJ-UHFFFAOYSA-N
XLogP3.28
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one?
The IUPAC name of 2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one (CID 45242524) is 2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one is Cn1nc(C(=O)N2CCCC(CCc3ccccc3C(F)(F)F)C2)ccc1=O.
What is the InChIKey of 2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one?
The InChIKey is HCFAQZIBCHGFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-25-18(27)11-10-17(24-25)19(28)26-12-4-5-14(13-26)8-9-15-6-2-3-7-16(15)20(21,22)23/h2-3,6-7,10-11,14H,4-5,8-9,12-13H2,1H3.
What are the key properties of 2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one?
2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one has a molecular weight of 393.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 45242524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).