2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

C21H26F2N2O — CID 95716602

IUPAC2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCC[C@H](CCc3ccc(F)c(F)c3)C2)c(C)c1=O
InChIInChI=1S/C21H26F2N2O/c1-14-11-24-20(15(2)21(14)26)13-25-9-3-4-17(12-25)6-5-16-7-8-18(22)19(23)10-16/h7-8,10-11,17H,3-6,9,12-13H2,1-2H3,(H,24,26)/t17-/m1/s1
InChIKeyZBHJECSGBOKHTI-QGZVFWFLSA-N
MW360.45 g/mol
LogP4.11
Rot. Bonds5

About 2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 95716602) has the molecular formula C21H26F2N2O and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID95716602
Molecular FormulaC21H26F2N2O
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCC[C@H](CCc3ccc(F)c(F)c3)C2)c(C)c1=O
InChIInChI=1S/C21H26F2N2O/c1-14-11-24-20(15(2)21(14)26)13-25-9-3-4-17(12-25)6-5-16-7-8-18(22)19(23)10-16/h7-8,10-11,17H,3-6,9,12-13H2,1-2H3,(H,24,26)/t17-/m1/s1
InChIKeyZBHJECSGBOKHTI-QGZVFWFLSA-N
XLogP4.11
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98277430
2-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 124907160
2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 97281951
2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-N-propan-2-ylacetamide
CID 95727386
5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 95562692
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine
CID 95415448
3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97187032
2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
CID 95558043
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95551455
5-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 95502942
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 95716602) is 2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is Cc1c[nH]c(CN2CCC[C@H](CCc3ccc(F)c(F)c3)C2)c(C)c1=O.
What is the InChIKey of 2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is ZBHJECSGBOKHTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26F2N2O/c1-14-11-24-20(15(2)21(14)26)13-25-9-3-4-17(12-25)6-5-16-7-8-18(22)19(23)10-16/h7-8,10-11,17H,3-6,9,12-13H2,1-2H3,(H,24,26)/t17-/m1/s1.
What are the key properties of 2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 360.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 95716602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).