1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one

C20H23F2N3O — CID 25460368

IUPAC1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
SMILESO=C(CCc1cnccn1)N1CCC[C@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C20H23F2N3O/c21-17-6-5-16(19(22)12-17)4-3-15-2-1-11-25(14-15)20(26)8-7-18-13-23-9-10-24-18/h5-6,9-10,12-13,15H,1-4,7-8,11,14H2/t15-/m1/s1
InChIKeyLEWBDCVQYYBHAB-OAHLLOKOSA-N
MW359.42 g/mol
LogP3.56
Rot. Bonds6

About 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one

1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one (PubChem CID 25460368) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
PubChem CID25460368
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
SMILESO=C(CCc1cnccn1)N1CCC[C@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C20H23F2N3O/c21-17-6-5-16(19(22)12-17)4-3-15-2-1-11-25(14-15)20(26)8-7-18-13-23-9-10-24-18/h5-6,9-10,12-13,15H,1-4,7-8,11,14H2/t15-/m1/s1
InChIKeyLEWBDCVQYYBHAB-OAHLLOKOSA-N
XLogP3.56
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25279991
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 56874156
3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
CID 97136529
1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 45237321
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
1-[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 42099274
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one (CID 25460368) is 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one is O=C(CCc1cnccn1)N1CCC[C@H](CCc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one?
The InChIKey is LEWBDCVQYYBHAB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23F2N3O/c21-17-6-5-16(19(22)12-17)4-3-15-2-1-11-25(14-15)20(26)8-7-18-13-23-9-10-24-18/h5-6,9-10,12-13,15H,1-4,7-8,11,14H2/t15-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one?
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one has a molecular weight of 359.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one is sourced from PubChem (CID 25460368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).