1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole

C21H18ClF3N4O — CID 171806361

IUPAC1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole
SMILESC#Cc1nc2ccc(N3CCN(C)CC3)cc2n1-c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H18ClF3N4O/c1-3-20-26-17-6-4-14(28-10-8-27(2)9-11-28)13-18(17)29(20)15-5-7-19(16(22)12-15)30-21(23,24)25/h1,4-7,12-13H,8-11H2,2H3
InChIKeyZLAZQBBGRFTINA-UHFFFAOYSA-N
MW434.85 g/mol
LogP4.31
Rot. Bonds3

About 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole

1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole (PubChem CID 171806361) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole
PubChem CID171806361
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole
SMILESC#Cc1nc2ccc(N3CCN(C)CC3)cc2n1-c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H18ClF3N4O/c1-3-20-26-17-6-4-14(28-10-8-27(2)9-11-28)13-18(17)29(20)15-5-7-19(16(22)12-15)30-21(23,24)25/h1,4-7,12-13H,8-11H2,2H3
InChIKeyZLAZQBBGRFTINA-UHFFFAOYSA-N
XLogP4.31
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)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 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole (CID 171806361) is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole is C#Cc1nc2ccc(N3CCN(C)CC3)cc2n1-c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole?
The InChIKey is ZLAZQBBGRFTINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c1-3-20-26-17-6-4-14(28-10-8-27(2)9-11-28)13-18(17)29(20)15-5-7-19(16(22)12-15)30-21(23,24)25/h1,4-7,12-13H,8-11H2,2H3.
What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole?
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole has a molecular weight of 434.85 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole is sourced from PubChem (CID 171806361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).