3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile

C21H21FN2O — CID 56872040

IUPAC3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC(CCc3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H21FN2O/c22-20-10-8-16(9-11-20)6-7-17-4-2-12-24(15-17)21(25)19-5-1-3-18(13-19)14-23/h1,3,5,8-11,13,17H,2,4,6-7,12,15H2
InChIKeyZKXHADHRSMHSHY-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.18
Rot. Bonds4

About 3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile

3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile (PubChem CID 56872040) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
PubChem CID56872040
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC(CCc3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H21FN2O/c22-20-10-8-16(9-11-20)6-7-17-4-2-12-24(15-17)21(25)19-5-1-3-18(13-19)14-23/h1,3,5,8-11,13,17H,2,4,6-7,12,15H2
InChIKeyZKXHADHRSMHSHY-UHFFFAOYSA-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

3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
(2,6-difluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95550749
(2,3-difluorophenyl)-[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95557591
[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 56872964
[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95552871
[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 95552748
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 166617874
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 63767654
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
2-amino-1-[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]ethanone;hydrochloride
CID 154892363
[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95542975

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile (CID 56872040) is 3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCC(CCc3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is ZKXHADHRSMHSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c22-20-10-8-16(9-11-20)6-7-17-4-2-12-24(15-17)21(25)19-5-1-3-18(13-19)14-23/h1,3,5,8-11,13,17H,2,4,6-7,12,15H2.
What are the key properties of 3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile?
3-[3-[2-(4-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 3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 56872040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).