(E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide

C20H15F2N3O — CID 122262836

IUPAC(E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCc1cc(-c2ccc(F)cc2)ncn1
InChIInChI=1S/C20H15F2N3O/c21-16-6-1-14(2-7-16)3-10-20(26)23-12-18-11-19(25-13-24-18)15-4-8-17(22)9-5-15/h1-11,13H,12H2,(H,23,26)/b10-3+
InChIKeyLIURTQHSYLFMCJ-XCVCLJGOSA-N
MW351.36 g/mol
LogP3.75
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide (PubChem CID 122262836) has the molecular formula C20H15F2N3O and a molecular weight of 351.36 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide
PubChem CID122262836
Molecular FormulaC20H15F2N3O
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCc1cc(-c2ccc(F)cc2)ncn1
InChIInChI=1S/C20H15F2N3O/c21-16-6-1-14(2-7-16)3-10-20(26)23-12-18-11-19(25-13-24-18)15-4-8-17(22)9-5-15/h1-11,13H,12H2,(H,23,26)/b10-3+
InChIKeyLIURTQHSYLFMCJ-XCVCLJGOSA-N
XLogP3.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.75
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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Related Compounds

N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylpropanamide
CID 122262814
2-bromo-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262955
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-(4-methoxyphenoxy)acetamide
CID 122262823
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]quinoxaline-6-carboxamide
CID 122263018
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-(3-methylphenoxy)acetamide
CID 122262878
3-(4-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide
CID 78977264
2-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]acetamide
CID 122262243
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 122262877
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-phenylbutanamide
CID 122262795
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 122263042

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide (CID 122262836) is (E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCc1cc(-c2ccc(F)cc2)ncn1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide?
The InChIKey is LIURTQHSYLFMCJ-XCVCLJGOSA-N. The full InChI is InChI=1S/C20H15F2N3O/c21-16-6-1-14(2-7-16)3-10-20(26)23-12-18-11-19(25-13-24-18)15-4-8-17(22)9-5-15/h1-11,13H,12H2,(H,23,26)/b10-3+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide has a molecular weight of 351.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122262836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).