2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

C22H21F2N3O — CID 46880810

IUPAC2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C\C(=O)N1CCC(NCc2ccc(F)cc2)C(F)C1
InChIInChI=1S/C22H21F2N3O/c23-19-8-5-16(6-9-19)14-26-21-11-12-27(15-20(21)24)22(28)10-7-17-3-1-2-4-18(17)13-25/h1-10,20-21,26H,11-12,14-15H2/b10-7-
InChIKeyIMKUZWUGEOGWJS-YFHOEESVSA-N
MW381.43 g/mol
LogP3.44
Rot. Bonds5

About 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 46880810) has the molecular formula C22H21F2N3O and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID46880810
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C\C(=O)N1CCC(NCc2ccc(F)cc2)C(F)C1
InChIInChI=1S/C22H21F2N3O/c23-19-8-5-16(6-9-19)14-26-21-11-12-27(15-20(21)24)22(28)10-7-17-3-1-2-4-18(17)13-25/h1-10,20-21,26H,11-12,14-15H2/b10-7-
InChIKeyIMKUZWUGEOGWJS-YFHOEESVSA-N
XLogP3.44
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 46880810) is 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccccc1/C=C\C(=O)N1CCC(NCc2ccc(F)cc2)C(F)C1.
What is the InChIKey of 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is IMKUZWUGEOGWJS-YFHOEESVSA-N. The full InChI is InChI=1S/C22H21F2N3O/c23-19-8-5-16(6-9-19)14-26-21-11-12-27(15-20(21)24)22(28)10-7-17-3-1-2-4-18(17)13-25/h1-10,20-21,26H,11-12,14-15H2/b10-7-.
What are the key properties of 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 381.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 46880810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).