1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide

C18H13F5N4O — CID 4680774

IUPAC1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=Cc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C18H13F5N4O/c1-3-27-8(2)25-11-6-9(4-5-12(11)27)18(28)26-24-7-10-13(19)15(21)17(23)16(22)14(10)20/h4-7H,3H2,1-2H3,(H,26,28)
InChIKeyJXXIAQILMMMTRA-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.82
Rot. Bonds4

About 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide

1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide (PubChem CID 4680774) has the molecular formula C18H13F5N4O and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
PubChem CID4680774
Molecular FormulaC18H13F5N4O
Molecular Weight396.32 g/mol
Exact Mass396.10
IUPAC Name1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=Cc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C18H13F5N4O/c1-3-27-8(2)25-11-6-9(4-5-12(11)27)18(28)26-24-7-10-13(19)15(21)17(23)16(22)14(10)20/h4-7H,3H2,1-2H3,(H,26,28)
InChIKeyJXXIAQILMMMTRA-UHFFFAOYSA-N
XLogP3.82
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide (CID 4680774) is 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)NN=Cc3c(F)c(F)c(F)c(F)c3F)ccc21.
What is the InChIKey of 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide?
The InChIKey is JXXIAQILMMMTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4O/c1-3-27-8(2)25-11-6-9(4-5-12(11)27)18(28)26-24-7-10-13(19)15(21)17(23)16(22)14(10)20/h4-7H,3H2,1-2H3,(H,26,28).
What are the key properties of 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide?
1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide has a molecular weight of 396.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide is sourced from PubChem (CID 4680774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).