(Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

C25H22FN3O — CID 16970291

IUPAC(Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
SMILESCC(NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C25H22FN3O/c1-18(27-24(30)16-15-19-9-3-2-4-10-19)25-28-22-13-7-8-14-23(22)29(25)17-20-11-5-6-12-21(20)26/h2-16,18H,17H2,1H3,(H,27,30)/b16-15-
InChIKeyQBFVHHNPJYZHFD-NXVVXOECSA-N
MW399.47 g/mol
LogP5.11
Rot. Bonds6

About (Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

(Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 16970291) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is (Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID16970291
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name(Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
SMILESCC(NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C25H22FN3O/c1-18(27-24(30)16-15-19-9-3-2-4-10-19)25-28-22-13-7-8-14-23(22)29(25)17-20-11-5-6-12-21(20)26/h2-16,18H,17H2,1H3,(H,27,30)/b16-15-
InChIKeyQBFVHHNPJYZHFD-NXVVXOECSA-N
XLogP5.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (CID 16970291) is (Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is CC(NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1Cc1ccccc1F.
What is the InChIKey of (Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is QBFVHHNPJYZHFD-NXVVXOECSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-18(27-24(30)16-15-19-9-3-2-4-10-19)25-28-22-13-7-8-14-23(22)29(25)17-20-11-5-6-12-21(20)26/h2-16,18H,17H2,1H3,(H,27,30)/b16-15-.
What are the key properties of (Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
(Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).