2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile

C21H21FN2O — CID 95463717

IUPAC2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCC[C@H](CCc2ccccc2F)C1
InChIInChI=1S/C21H21FN2O/c22-20-10-4-2-7-17(20)12-11-16-6-5-13-24(15-16)21(25)19-9-3-1-8-18(19)14-23/h1-4,7-10,16H,5-6,11-13,15H2/t16-/m1/s1
InChIKeyGXKIKSJMANOCSW-MRXNPFEDSA-N
MW336.41 g/mol
LogP4.18
Rot. Bonds4

About 2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile

2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile (PubChem CID 95463717) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
PubChem CID95463717
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCC[C@H](CCc2ccccc2F)C1
InChIInChI=1S/C21H21FN2O/c22-20-10-4-2-7-17(20)12-11-16-6-5-13-24(15-16)21(25)19-9-3-1-8-18(19)14-23/h1-4,7-10,16H,5-6,11-13,15H2/t16-/m1/s1
InChIKeyGXKIKSJMANOCSW-MRXNPFEDSA-N
XLogP4.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95532328
(3-fluoro-2-methoxyphenyl)-[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95550301
[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95463500
[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(furan-2-yl)methanone
CID 42239830
[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 42310649
[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
CID 50978916
2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile
CID 90648862
[(3R)-3-(2-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone
CID 28766858
(1-aminocyclopropyl)-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95552859
[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone
CID 56861522
[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 25384762
1-[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 42099274

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile (CID 95463717) is 2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1CCC[C@H](CCc2ccccc2F)C1.
What is the InChIKey of 2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is GXKIKSJMANOCSW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21FN2O/c22-20-10-4-2-7-17(20)12-11-16-6-5-13-24(15-16)21(25)19-9-3-1-8-18(19)14-23/h1-4,7-10,16H,5-6,11-13,15H2/t16-/m1/s1.
What are the key properties of 2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 336.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 95463717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).