(E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide

C25H22FN3O — CID 58787460

IUPAC(E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cccc(-c2nc3ccccc3n2CCc2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN3O/c1-27-24(30)14-11-19-5-4-6-20(17-19)25-28-22-7-2-3-8-23(22)29(25)16-15-18-9-12-21(26)13-10-18/h2-14,17H,15-16H2,1H3,(H,27,30)/b14-11+
InChIKeyRRJTYMLYIXKYLG-SDNWHVSQSA-N
MW399.47 g/mol
LogP4.84
Rot. Bonds6

About (E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide

(E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide (PubChem CID 58787460) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide
PubChem CID58787460
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name(E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cccc(-c2nc3ccccc3n2CCc2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN3O/c1-27-24(30)14-11-19-5-4-6-20(17-19)25-28-22-7-2-3-8-23(22)29(25)16-15-18-9-12-21(26)13-10-18/h2-14,17H,15-16H2,1H3,(H,27,30)/b14-11+
InChIKeyRRJTYMLYIXKYLG-SDNWHVSQSA-N
XLogP4.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.84
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-hydroxy-3-[3-[1-(2-phenylethyl)benzimidazol-2-yl]phenyl]prop-2-enamide
CID 75226882
(E)-N-hydroxy-3-[3-[1-(2-pyridin-4-ylethyl)benzimidazol-2-yl]phenyl]prop-2-enamide
CID 10362593
N-hydroxy-3-[3-[1-[2-(3-methoxyphenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 87855611
(E)-N-hydroxy-3-[3-[1-[2-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 142943993
(E)-N-hydroxy-3-[4-[1-(2-phenylethyl)benzimidazol-2-yl]phenyl]prop-2-enamide
CID 10475051
(E)-N-hydroxy-3-[3-[1-[2-(1H-indol-3-yl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 10070869
(E)-N-hydroxy-3-[3-[4-methyl-5-phenyl-1-(2-phenylethyl)imidazol-2-yl]phenyl]prop-2-enamide
CID 11212396
(E)-3-[3-[4,5-dimethyl-1-(2-phenylethyl)imidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 11360420
(E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide
CID 58787440
(E)-3-[3-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 10408900
(E)-3-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 10431295
3-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 85141126

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide (CID 58787460) is (E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1cccc(-c2nc3ccccc3n2CCc2ccc(F)cc2)c1.
What is the InChIKey of (E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide?
The InChIKey is RRJTYMLYIXKYLG-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-27-24(30)14-11-19-5-4-6-20(17-19)25-28-22-7-2-3-8-23(22)29(25)16-15-18-9-12-21(26)13-10-18/h2-14,17H,15-16H2,1H3,(H,27,30)/b14-11+.
What are the key properties of (E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide?
(E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 58787460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).