3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C26H24F3N3O4 — CID 25475161

IUPAC3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3nn(-c4cccc(C(F)(F)F)c4)c(C)cc3=O)CC2)cc1
InChIInChI=1S/C26H24F3N3O4/c1-16-14-22(33)23(30-32(16)20-5-3-4-19(15-20)26(27,28)29)25(35)31-12-10-18(11-13-31)24(34)17-6-8-21(36-2)9-7-17/h3-9,14-15,18H,10-13H2,1-2H3
InChIKeyUHUYTYFIMQGUPC-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.30
Rot. Bonds5

About 3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 25475161) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is 3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID25475161
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Name3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3nn(-c4cccc(C(F)(F)F)c4)c(C)cc3=O)CC2)cc1
InChIInChI=1S/C26H24F3N3O4/c1-16-14-22(33)23(30-32(16)20-5-3-4-19(15-20)26(27,28)29)25(35)31-12-10-18(11-13-31)24(34)17-6-8-21(36-2)9-7-17/h3-9,14-15,18H,10-13H2,1-2H3
InChIKeyUHUYTYFIMQGUPC-UHFFFAOYSA-N
XLogP4.30
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 25475161) is 3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is COc1ccc(C(=O)C2CCN(C(=O)c3nn(-c4cccc(C(F)(F)F)c4)c(C)cc3=O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is UHUYTYFIMQGUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-16-14-22(33)23(30-32(16)20-5-3-4-19(15-20)26(27,28)29)25(35)31-12-10-18(11-13-31)24(34)17-6-8-21(36-2)9-7-17/h3-9,14-15,18H,10-13H2,1-2H3.
What are the key properties of 3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 499.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 25475161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).