2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile

C24H22FN3 — CID 139201573

IUPAC2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile
SMILESN#Cc1c(N2CCCCC2)cc(-c2ccc(F)cc2)c(-c2ccccc2)c1N
InChIInChI=1S/C24H22FN3/c25-19-11-9-17(10-12-19)20-15-22(28-13-5-2-6-14-28)21(16-26)24(27)23(20)18-7-3-1-4-8-18/h1,3-4,7-12,15H,2,5-6,13-14,27H2
InChIKeyPDRKNYZZLGIOFY-UHFFFAOYSA-N
MW371.46 g/mol
LogP5.60
Rot. Bonds3

About 2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile

2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile (PubChem CID 139201573) has the molecular formula C24H22FN3 and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile
PubChem CID139201573
Molecular FormulaC24H22FN3
Molecular Weight371.46 g/mol
Exact Mass371.18
IUPAC Name2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile
SMILESN#Cc1c(N2CCCCC2)cc(-c2ccc(F)cc2)c(-c2ccccc2)c1N
InChIInChI=1S/C24H22FN3/c25-19-11-9-17(10-12-19)20-15-22(28-13-5-2-6-14-28)21(16-26)24(27)23(20)18-7-3-1-4-8-18/h1,3-4,7-12,15H,2,5-6,13-14,27H2
InChIKeyPDRKNYZZLGIOFY-UHFFFAOYSA-N
XLogP5.60
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-naphthalen-1-yl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
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3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-naphthalen-1-yl-9,10-dihydrophenanthrene-4-carbonitrile
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CID 44591728

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile?
The IUPAC name of 2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile (CID 139201573) is 2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile.
What is the SMILES notation for 2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile?
The canonical SMILES for 2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile is N#Cc1c(N2CCCCC2)cc(-c2ccc(F)cc2)c(-c2ccccc2)c1N.
What is the InChIKey of 2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile?
The InChIKey is PDRKNYZZLGIOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3/c25-19-11-9-17(10-12-19)20-15-22(28-13-5-2-6-14-28)21(16-26)24(27)23(20)18-7-3-1-4-8-18/h1,3-4,7-12,15H,2,5-6,13-14,27H2.
What are the key properties of 2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile?
2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile has a molecular weight of 371.46 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile is sourced from PubChem (CID 139201573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).