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

C20H17ClFN3O — CID 55454038

IUPAC(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/c1cccc(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C20H17ClFN3O/c1-25-11-10-23-20(25)19(15-5-3-7-17(22)13-15)24-18(26)9-8-14-4-2-6-16(21)12-14/h2-13,19H,1H3,(H,24,26)/b9-8+
InChIKeyRPEUYSRFMLYYLH-CMDGGOBGSA-N
MW369.83 g/mol
LogP4.13
Rot. Bonds5

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

(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 55454038) has the molecular formula C20H17ClFN3O and a molecular weight of 369.83 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID55454038
Molecular FormulaC20H17ClFN3O
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/c1cccc(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C20H17ClFN3O/c1-25-11-10-23-20(25)19(15-5-3-7-17(22)13-15)24-18(26)9-8-14-4-2-6-16(21)12-14/h2-13,19H,1H3,(H,24,26)/b9-8+
InChIKeyRPEUYSRFMLYYLH-CMDGGOBGSA-N
XLogP4.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.13
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-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24529708
(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 97433264
1-(3-chlorophenyl)-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41036758
(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9247948
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55453406
2-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17403799
(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55462497
4-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-iodobenzamide
CID 55685694
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953006
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
(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-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 55454038) is (E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is Cn1ccnc1C(NC(=O)/C=C/c1cccc(Cl)c1)c1cccc(F)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is RPEUYSRFMLYYLH-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H17ClFN3O/c1-25-11-10-23-20(25)19(15-5-3-7-17(22)13-15)24-18(26)9-8-14-4-2-6-16(21)12-14/h2-13,19H,1H3,(H,24,26)/b9-8+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 369.83 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55454038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).