3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one

C18H21F2N3O — CID 22247962

IUPAC3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CN1CCC(CC(F)c2ccccc2F)CC1
InChIInChI=1S/C18H21F2N3O/c19-15-4-2-1-3-14(15)16(20)11-13-5-9-23(10-6-13)12-17-18(24)22-8-7-21-17/h1-4,7-8,13,16H,5-6,9-12H2,(H,22,24)
InChIKeyHVVKOULTYBNHJM-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.22
Rot. Bonds5

About 3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one

3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one (PubChem CID 22247962) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
PubChem CID22247962
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CN1CCC(CC(F)c2ccccc2F)CC1
InChIInChI=1S/C18H21F2N3O/c19-15-4-2-1-3-14(15)16(20)11-13-5-9-23(10-6-13)12-17-18(24)22-8-7-21-17/h1-4,7-8,13,16H,5-6,9-12H2,(H,22,24)
InChIKeyHVVKOULTYBNHJM-UHFFFAOYSA-N
XLogP3.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one (CID 22247962) is 3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one is O=c1[nH]ccnc1CN1CCC(CC(F)c2ccccc2F)CC1.
What is the InChIKey of 3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The InChIKey is HVVKOULTYBNHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c19-15-4-2-1-3-14(15)16(20)11-13-5-9-23(10-6-13)12-17-18(24)22-8-7-21-17/h1-4,7-8,13,16H,5-6,9-12H2,(H,22,24).
What are the key properties of 3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one has a molecular weight of 333.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one is sourced from PubChem (CID 22247962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).