(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C20H16Cl2FN3O — CID 24529708

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C20H16Cl2FN3O/c1-26-10-9-24-20(26)19(14-3-2-4-16(23)11-14)25-18(27)8-6-13-5-7-15(21)12-17(13)22/h2-12,19H,1H3,(H,25,27)/b8-6+
InChIKeyOFQFPDRPYQDZMS-SOFGYWHQSA-N
MW404.27 g/mol
LogP4.78
Rot. Bonds5

About (E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 24529708) has the molecular formula C20H16Cl2FN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID24529708
Molecular FormulaC20H16Cl2FN3O
Molecular Weight404.27 g/mol
Exact Mass403.07
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C20H16Cl2FN3O/c1-26-10-9-24-20(26)19(14-3-2-4-16(23)11-14)25-18(27)8-6-13-5-7-15(21)12-17(13)22/h2-12,19H,1H3,(H,25,27)/b8-6+
InChIKeyOFQFPDRPYQDZMS-SOFGYWHQSA-N
XLogP4.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 54.78
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

(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454038
(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 97433264
(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9247948
2-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17403799
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
4-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-iodobenzamide
CID 55685694
1-(3-chlorophenyl)-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41036758
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55453406
(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454127
2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953006
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-quinolin-8-ylprop-2-enamide
CID 18209299
(2R)-2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 40952493

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 24529708) is (E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is Cn1ccnc1C(NC(=O)/C=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is OFQFPDRPYQDZMS-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O/c1-26-10-9-24-20(26)19(14-3-2-4-16(23)11-14)25-18(27)8-6-13-5-7-15(21)12-17(13)22/h2-12,19H,1H3,(H,25,27)/b8-6+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 404.27 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 24529708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).