(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C21H19BrFN3O2 — CID 55454127

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCOc1cccc(C(NC(=O)/C=C/c2cc(Br)ccc2F)c2nccn2C)c1
InChIInChI=1S/C21H19BrFN3O2/c1-26-11-10-24-21(26)20(15-4-3-5-17(13-15)28-2)25-19(27)9-6-14-12-16(22)7-8-18(14)23/h3-13,20H,1-2H3,(H,25,27)/b9-6+
InChIKeyGQMWZBSKMSIXQK-RMKNXTFCSA-N
MW444.30 g/mol
LogP4.25
Rot. Bonds6

About (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 55454127) has the molecular formula C21H19BrFN3O2 and a molecular weight of 444.30 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID55454127
Molecular FormulaC21H19BrFN3O2
Molecular Weight444.30 g/mol
Exact Mass443.06
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCOc1cccc(C(NC(=O)/C=C/c2cc(Br)ccc2F)c2nccn2C)c1
InChIInChI=1S/C21H19BrFN3O2/c1-26-11-10-24-21(26)20(15-4-3-5-17(13-15)28-2)25-19(27)9-6-14-12-16(22)7-8-18(14)23/h3-13,20H,1-2H3,(H,25,27)/b9-6+
InChIKeyGQMWZBSKMSIXQK-RMKNXTFCSA-N
XLogP4.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24529708
(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24625709
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylcyclopropane-1-carboxamide
CID 51269204
(E)-3-(3,5-dimethoxyphenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 24523288
(E)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 18283783
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454273
4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31505126
4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide
CID 25405027
2-(2-chloro-6-fluorophenyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40797865
1-(2,4-difluorophenyl)-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25390772
1-(2,4-difluorophenyl)-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25390771
2,4-dichloro-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269170

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 55454127) is (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is COc1cccc(C(NC(=O)/C=C/c2cc(Br)ccc2F)c2nccn2C)c1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is GQMWZBSKMSIXQK-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H19BrFN3O2/c1-26-11-10-24-21(26)20(15-4-3-5-17(13-15)28-2)25-19(27)9-6-14-12-16(22)7-8-18(14)23/h3-13,20H,1-2H3,(H,25,27)/b9-6+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 444.30 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55454127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).