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

C22H22FN3O2 — CID 126246961

IUPAC(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
SMILESCOc1cc(N2CCCCC2)ccc1/C=C(/C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c1-28-21-14-20(26-11-3-2-4-12-26)10-5-16(21)13-17(15-24)22(27)25-19-8-6-18(23)7-9-19/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,27)/b17-13-
InChIKeyHVVTZIRYOSJJIM-LGMDPLHJSA-N
MW379.44 g/mol
LogP4.37
Rot. Bonds5

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

(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 126246961) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID126246961
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
SMILESCOc1cc(N2CCCCC2)ccc1/C=C(/C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c1-28-21-14-20(26-11-3-2-4-12-26)10-5-16(21)13-17(15-24)22(27)25-19-8-6-18(23)7-9-19/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,27)/b17-13-
InChIKeyHVVTZIRYOSJJIM-LGMDPLHJSA-N
XLogP4.37
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126235904
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126249208
3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124548314
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 957135
N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 75312625
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 126235804
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1351073
2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 5222131
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351473

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide (CID 126246961) is (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide is COc1cc(N2CCCCC2)ccc1/C=C(/C#N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is HVVTZIRYOSJJIM-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-28-21-14-20(26-11-3-2-4-12-26)10-5-16(21)13-17(15-24)22(27)25-19-8-6-18(23)7-9-19/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,27)/b17-13-.
What are the key properties of (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide?
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 379.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 126246961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).