2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one

C23H21F2N3O2 — CID 16669888

IUPAC2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
SMILESO=C(c1ccc(F)cc1F)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C23H21F2N3O2/c24-18-6-7-19(20(25)14-18)23(30)27-12-10-16(11-13-27)15-28-22(29)9-8-21(26-28)17-4-2-1-3-5-17/h1-9,14,16H,10-13,15H2
InChIKeyXGBPHNWPKXAQOS-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.74
Rot. Bonds4

About 2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one

2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one (PubChem CID 16669888) has the molecular formula C23H21F2N3O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
PubChem CID16669888
Molecular FormulaC23H21F2N3O2
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
SMILESO=C(c1ccc(F)cc1F)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C23H21F2N3O2/c24-18-6-7-19(20(25)14-18)23(30)27-12-10-16(11-13-27)15-28-22(29)9-8-21(26-28)17-4-2-1-3-5-17/h1-9,14,16H,10-13,15H2
InChIKeyXGBPHNWPKXAQOS-UHFFFAOYSA-N
XLogP3.74
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one (CID 16669888) is 2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one is O=C(c1ccc(F)cc1F)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
The InChIKey is XGBPHNWPKXAQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2/c24-18-6-7-19(20(25)14-18)23(30)27-12-10-16(11-13-27)15-28-22(29)9-8-21(26-28)17-4-2-1-3-5-17/h1-9,14,16H,10-13,15H2.
What are the key properties of 2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one has a molecular weight of 409.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 16669888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).