2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile

C21H20F2N2O — CID 95532328

IUPAC2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C21H20F2N2O/c22-18-10-9-16(20(23)12-18)8-7-15-4-3-11-25(14-15)21(26)19-6-2-1-5-17(19)13-24/h1-2,5-6,9-10,12,15H,3-4,7-8,11,14H2/t15-/m0/s1
InChIKeyGXCLPUDDHWPZCP-HNNXBMFYSA-N
MW354.40 g/mol
LogP4.32
Rot. Bonds4

About 2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile

2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile (PubChem CID 95532328) has the molecular formula C21H20F2N2O and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
PubChem CID95532328
Molecular FormulaC21H20F2N2O
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C21H20F2N2O/c22-18-10-9-16(20(23)12-18)8-7-15-4-3-11-25(14-15)21(26)19-6-2-1-5-17(19)13-24/h1-2,5-6,9-10,12,15H,3-4,7-8,11,14H2/t15-/m0/s1
InChIKeyGXCLPUDDHWPZCP-HNNXBMFYSA-N
XLogP4.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95463717
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
[(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
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
CID 95551687
[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95525051
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
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
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25460368

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile (CID 95532328) is 2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1.
What is the InChIKey of 2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is GXCLPUDDHWPZCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F2N2O/c22-18-10-9-16(20(23)12-18)8-7-15-4-3-11-25(14-15)21(26)19-6-2-1-5-17(19)13-24/h1-2,5-6,9-10,12,15H,3-4,7-8,11,14H2/t15-/m0/s1.
What are the key properties of 2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 354.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 95532328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).