3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one

C22H26F2N2O2 — CID 95551687

IUPAC3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
SMILESCc1cc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3F)C2)c(=O)n(C)c1C
InChIInChI=1S/C22H26F2N2O2/c1-14-11-19(21(27)25(3)15(14)2)22(28)26-10-4-5-16(13-26)6-7-17-8-9-18(23)12-20(17)24/h8-9,11-12,16H,4-7,10,13H2,1-3H3/t16-/m1/s1
InChIKeySKWTZYVBZVZNLD-MRXNPFEDSA-N
MW388.46 g/mol
LogP3.77
Rot. Bonds4

About 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one

3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one (PubChem CID 95551687) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
PubChem CID95551687
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
SMILESCc1cc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3F)C2)c(=O)n(C)c1C
InChIInChI=1S/C22H26F2N2O2/c1-14-11-19(21(27)25(3)15(14)2)22(28)26-10-4-5-16(13-26)6-7-17-8-9-18(23)12-20(17)24/h8-9,11-12,16H,4-7,10,13H2,1-3H3/t16-/m1/s1
InChIKeySKWTZYVBZVZNLD-MRXNPFEDSA-N
XLogP3.77
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one with MolForge

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Related Compounds

3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
CID 95552362
3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
CID 56872412
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95553293
[(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
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95532328
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
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 26402578
1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 25285737
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one?
The IUPAC name of 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one (CID 95551687) is 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one.
What is the SMILES notation for 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one?
The canonical SMILES for 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one is Cc1cc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3F)C2)c(=O)n(C)c1C.
What is the InChIKey of 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one?
The InChIKey is SKWTZYVBZVZNLD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c1-14-11-19(21(27)25(3)15(14)2)22(28)26-10-4-5-16(13-26)6-7-17-8-9-18(23)12-20(17)24/h8-9,11-12,16H,4-7,10,13H2,1-3H3/t16-/m1/s1.
What are the key properties of 3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one?
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one has a molecular weight of 388.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 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]-1,5,6-trimethylpyridin-2-one is sourced from PubChem (CID 95551687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).