(E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile

C20H18FN3O — CID 2373103

IUPAC(E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H18FN3O/c21-18-8-4-5-9-19(18)23-10-12-24(13-11-23)20(25)17(15-22)14-16-6-2-1-3-7-16/h1-9,14H,10-13H2/b17-14+
InChIKeyNAVOTRGVBMJACC-SAPNQHFASA-N
MW335.38 g/mol
LogP3.08
Rot. Bonds3

About (E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile

(E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile (PubChem CID 2373103) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is (E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile
PubChem CID2373103
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name(E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H18FN3O/c21-18-8-4-5-9-19(18)23-10-12-24(13-11-23)20(25)17(15-22)14-16-6-2-1-3-7-16/h1-9,14H,10-13H2/b17-14+
InChIKeyNAVOTRGVBMJACC-SAPNQHFASA-N
XLogP3.08
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile (CID 2373103) is (E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile is N#C/C(=C\c1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile?
The InChIKey is NAVOTRGVBMJACC-SAPNQHFASA-N. The full InChI is InChI=1S/C20H18FN3O/c21-18-8-4-5-9-19(18)23-10-12-24(13-11-23)20(25)17(15-22)14-16-6-2-1-3-7-16/h1-9,14H,10-13H2/b17-14+.
What are the key properties of (E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile?
(E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile has a molecular weight of 335.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 2373103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).