2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole

C18H12F3N5O2 — CID 151524757

IUPAC2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole
SMILESCc1cn(-c2cc(-c3nc4c([N+](=O)[O-])cccc4[nH]3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H12F3N5O2/c1-10-8-25(9-22-10)13-6-11(5-12(7-13)18(19,20)21)17-23-14-3-2-4-15(26(27)28)16(14)24-17/h2-9H,1H3,(H,23,24)
InChIKeyPVFHBYDBPRQWSB-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.65
Rot. Bonds3

About 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole

2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole (PubChem CID 151524757) has the molecular formula C18H12F3N5O2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole
PubChem CID151524757
Molecular FormulaC18H12F3N5O2
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole
SMILESCc1cn(-c2cc(-c3nc4c([N+](=O)[O-])cccc4[nH]3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H12F3N5O2/c1-10-8-25(9-22-10)13-6-11(5-12(7-13)18(19,20)21)17-23-14-3-2-4-15(26(27)28)16(14)24-17/h2-9H,1H3,(H,23,24)
InChIKeyPVFHBYDBPRQWSB-UHFFFAOYSA-N
XLogP4.65
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole 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 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole?
The IUPAC name of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole (CID 151524757) is 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole?
The canonical SMILES for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole is Cc1cn(-c2cc(-c3nc4c([N+](=O)[O-])cccc4[nH]3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole?
The InChIKey is PVFHBYDBPRQWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2/c1-10-8-25(9-22-10)13-6-11(5-12(7-13)18(19,20)21)17-23-14-3-2-4-15(26(27)28)16(14)24-17/h2-9H,1H3,(H,23,24).
What are the key properties of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole?
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole has a molecular weight of 387.32 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole is sourced from PubChem (CID 151524757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).