(E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

C26H23ClFN3O — CID 18888928

IUPAC(E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl
InChIInChI=1S/C26H23ClFN3O/c27-21-10-6-11-22(28)20(21)18-31-24-13-5-4-12-23(24)30-25(31)14-7-17-29-26(32)16-15-19-8-2-1-3-9-19/h1-6,8-13,15-16H,7,14,17-18H2,(H,29,32)/b16-15+
InChIKeyIDTZVODIYOBMEQ-FOCLMDBBSA-N
MW447.94 g/mol
LogP5.64
Rot. Bonds8

About (E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

(E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 18888928) has the molecular formula C26H23ClFN3O and a molecular weight of 447.94 g/mol. Its IUPAC name is (E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
PubChem CID18888928
Molecular FormulaC26H23ClFN3O
Molecular Weight447.94 g/mol
Exact Mass447.15
IUPAC Name(E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl
InChIInChI=1S/C26H23ClFN3O/c27-21-10-6-11-22(28)20(21)18-31-24-13-5-4-12-23(24)30-25(31)14-7-17-29-26(32)16-15-19-8-2-1-3-9-19/h1-6,8-13,15-16H,7,14,17-18H2,(H,29,32)/b16-15+
InChIKeyIDTZVODIYOBMEQ-FOCLMDBBSA-N
XLogP5.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
CID 16986020
(E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992701
N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide
CID 16983008
N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993346
(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888926
N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
CID 16988648
2-chloro-N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976055
(E)-N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888843
N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide
CID 16991726
(Z)-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 16986215
(E)-N-[3-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888922
(E)-N-[5-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992712

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (CID 18888928) is (E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl.
What is the InChIKey of (E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The InChIKey is IDTZVODIYOBMEQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H23ClFN3O/c27-21-10-6-11-22(28)20(21)18-31-24-13-5-4-12-23(24)30-25(31)14-7-17-29-26(32)16-15-19-8-2-1-3-9-19/h1-6,8-13,15-16H,7,14,17-18H2,(H,29,32)/b16-15+.
What are the key properties of (E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
(E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 447.94 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18888928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).