3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C24H22F4N4O2 — CID 27756533

IUPAC3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3F)CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F4N4O2/c1-16-13-21(33)22(29-32(16)19-7-4-6-18(14-19)24(26,27)28)23(34)31-11-9-30(10-12-31)15-17-5-2-3-8-20(17)25/h2-8,13-14H,9-12,15H2,1H3
InChIKeyXSAOTRJYQRZCPI-UHFFFAOYSA-N
MW474.46 g/mol
LogP3.66
Rot. Bonds4

About 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 27756533) has the molecular formula C24H22F4N4O2 and a molecular weight of 474.46 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID27756533
Molecular FormulaC24H22F4N4O2
Molecular Weight474.46 g/mol
Exact Mass474.17
IUPAC Name3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3F)CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F4N4O2/c1-16-13-21(33)22(29-32(16)19-7-4-6-18(14-19)24(26,27)28)23(34)31-11-9-30(10-12-31)15-17-5-2-3-8-20(17)25/h2-8,13-14H,9-12,15H2,1H3
InChIKeyXSAOTRJYQRZCPI-UHFFFAOYSA-N
XLogP3.66
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 27756533) is 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3F)CC2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is XSAOTRJYQRZCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O2/c1-16-13-21(33)22(29-32(16)19-7-4-6-18(14-19)24(26,27)28)23(34)31-11-9-30(10-12-31)15-17-5-2-3-8-20(17)25/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 474.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 27756533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).