1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile

C16H20FN3O — CID 97205777

IUPAC1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile
SMILESCN(C)[C@H](C(=O)N1CCC(C#N)CC1)c1cccc(F)c1
InChIInChI=1S/C16H20FN3O/c1-19(2)15(13-4-3-5-14(17)10-13)16(21)20-8-6-12(11-18)7-9-20/h3-5,10,12,15H,6-9H2,1-2H3/t15-/m0/s1
InChIKeyJGZQWECNWJPIKX-HNNXBMFYSA-N
MW289.35 g/mol
LogP2.19
Rot. Bonds3

About 1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile

1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile (PubChem CID 97205777) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile
PubChem CID97205777
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile
SMILESCN(C)[C@H](C(=O)N1CCC(C#N)CC1)c1cccc(F)c1
InChIInChI=1S/C16H20FN3O/c1-19(2)15(13-4-3-5-14(17)10-13)16(21)20-8-6-12(11-18)7-9-20/h3-5,10,12,15H,6-9H2,1-2H3/t15-/m0/s1
InChIKeyJGZQWECNWJPIKX-HNNXBMFYSA-N
XLogP2.19
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-thiomorpholin-4-ylethanone
CID 97199367
1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 72898908
2-(dimethylamino)-2-(3-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 72869087
(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 97193247
2-(dimethylamino)-1-[4-(ethoxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 72894693
ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 97189636
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 97198728
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone
CID 97187875
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 97153427
2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 72933969
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 97207855
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 97199895

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile (CID 97205777) is 1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile is CN(C)[C@H](C(=O)N1CCC(C#N)CC1)c1cccc(F)c1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile?
The InChIKey is JGZQWECNWJPIKX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-19(2)15(13-4-3-5-14(17)10-13)16(21)20-8-6-12(11-18)7-9-20/h3-5,10,12,15H,6-9H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile?
1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile has a molecular weight of 289.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile is sourced from PubChem (CID 97205777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).