(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide

C21H20FN3O — CID 957135

IUPAC(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O/c22-18-6-8-19(9-7-18)24-21(26)17(15-23)14-16-4-10-20(11-5-16)25-12-2-1-3-13-25/h4-11,14H,1-3,12-13H2,(H,24,26)/b17-14+
InChIKeyUUNPXUHVODZWRL-SAPNQHFASA-N
MW349.41 g/mol
LogP4.36
Rot. Bonds4

About (E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide

(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 957135) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID957135
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O/c22-18-6-8-19(9-7-18)24-21(26)17(15-23)14-16-4-10-20(11-5-16)25-12-2-1-3-13-25/h4-11,14H,1-3,12-13H2,(H,24,26)/b17-14+
InChIKeyUUNPXUHVODZWRL-SAPNQHFASA-N
XLogP4.36
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126246961
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
N'-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108987038
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51109586
(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166404392
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823346
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide (CID 957135) is (E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide is N#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is UUNPXUHVODZWRL-SAPNQHFASA-N. The full InChI is InChI=1S/C21H20FN3O/c22-18-6-8-19(9-7-18)24-21(26)17(15-23)14-16-4-10-20(11-5-16)25-12-2-1-3-13-25/h4-11,14H,1-3,12-13H2,(H,24,26)/b17-14+.
What are the key properties of (E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 349.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 957135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).