2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride

C26H23ClF2N2O — CID 56678485

IUPAC2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C26H22F2N2O.ClH/c27-22-9-5-18(6-10-22)26(19-7-11-23(28)12-8-19)24-17-30(14-13-25(24)31)16-21-4-2-1-3-20(21)15-29;/h1-12,24,26H,13-14,16-17H2;1H
InChIKeyFRZUURJWISCADM-UHFFFAOYSA-N
MW452.93 g/mol
LogP5.48
Rot. Bonds5

About 2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride

2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 56678485) has the molecular formula C26H23ClF2N2O and a molecular weight of 452.93 g/mol. Its IUPAC name is 2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID56678485
Molecular FormulaC26H23ClF2N2O
Molecular Weight452.93 g/mol
Exact Mass452.15
IUPAC Name2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C26H22F2N2O.ClH/c27-22-9-5-18(6-10-22)26(19-7-11-23(28)12-8-19)24-17-30(14-13-25(24)31)16-21-4-2-1-3-20(21)15-29;/h1-12,24,26H,13-14,16-17H2;1H
InChIKeyFRZUURJWISCADM-UHFFFAOYSA-N
XLogP5.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.93
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride (CID 56678485) is 2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccccc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is FRZUURJWISCADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O.ClH/c27-22-9-5-18(6-10-22)26(19-7-11-23(28)12-8-19)24-17-30(14-13-25(24)31)16-21-4-2-1-3-20(21)15-29;/h1-12,24,26H,13-14,16-17H2;1H.
What are the key properties of 2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride?
2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 452.93 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 56678485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).