3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one

C18H19F2N3O2 — CID 26402578

IUPAC3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCC[C@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H19F2N3O2/c19-14-6-5-13(15(20)10-14)4-3-12-2-1-9-23(11-12)18(25)16-7-8-17(24)22-21-16/h5-8,10,12H,1-4,9,11H2,(H,22,24)/t12-/m1/s1
InChIKeyUPXJTLIAAIEPFF-GFCCVEGCSA-N
MW347.37 g/mol
LogP2.53
Rot. Bonds4

About 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one

3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 26402578) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID26402578
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCC[C@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H19F2N3O2/c19-14-6-5-13(15(20)10-14)4-3-12-2-1-9-23(11-12)18(25)16-7-8-17(24)22-21-16/h5-8,10,12H,1-4,9,11H2,(H,22,24)/t12-/m1/s1
InChIKeyUPXJTLIAAIEPFF-GFCCVEGCSA-N
XLogP2.53
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 25285737
3-[3-(aminomethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 103805953
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95525051
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95532328
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95553293
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
CID 95551687
3-[3-[(propan-2-ylamino)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 103805714
1-[5-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 56877097

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one (CID 26402578) is 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCC[C@H](CCc2ccc(F)cc2F)C1.
What is the InChIKey of 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is UPXJTLIAAIEPFF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c19-14-6-5-13(15(20)10-14)4-3-12-2-1-9-23(11-12)18(25)16-7-8-17(24)22-21-16/h5-8,10,12H,1-4,9,11H2,(H,22,24)/t12-/m1/s1.
What are the key properties of 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 347.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 26402578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).