N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide

C27H22F3N3O — CID 132576470

IUPACN-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide
SMILESO=C(NCC(c1ccccc1C(F)(F)F)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H22F3N3O/c28-27(29,30)24-9-5-4-8-23(24)25(33-17-16-31-19-33)18-32-26(34)22-14-12-21(13-15-22)11-10-20-6-2-1-3-7-20/h1-17,19,25H,18H2,(H,32,34)/b11-10+
InChIKeyJKWJGXHSEICGCI-ZHACJKMWSA-N
MW461.49 g/mol
LogP6.09
Rot. Bonds7

About N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide

N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide (PubChem CID 132576470) has the molecular formula C27H22F3N3O and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide.

Molecular Properties

Compound NameN-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide
PubChem CID132576470
Molecular FormulaC27H22F3N3O
Molecular Weight461.49 g/mol
Exact Mass461.17
IUPAC NameN-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide
SMILESO=C(NCC(c1ccccc1C(F)(F)F)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H22F3N3O/c28-27(29,30)24-9-5-4-8-23(24)25(33-17-16-31-19-33)18-32-26(34)22-14-12-21(13-15-22)11-10-20-6-2-1-3-7-20/h1-17,19,25H,18H2,(H,32,34)/b11-10+
InChIKeyJKWJGXHSEICGCI-ZHACJKMWSA-N
XLogP6.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide?
The IUPAC name of N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide (CID 132576470) is N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide.
What is the SMILES notation for N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide?
The canonical SMILES for N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide is O=C(NCC(c1ccccc1C(F)(F)F)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide?
The InChIKey is JKWJGXHSEICGCI-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H22F3N3O/c28-27(29,30)24-9-5-4-8-23(24)25(33-17-16-31-19-33)18-32-26(34)22-14-12-21(13-15-22)11-10-20-6-2-1-3-7-20/h1-17,19,25H,18H2,(H,32,34)/b11-10+.
What are the key properties of N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide?
N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide has a molecular weight of 461.49 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide is sourced from PubChem (CID 132576470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).