2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole

C21H19F3N4O — CID 171806486

IUPAC2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole
SMILESC#Cc1nc2cc(N3CCN(C)CC3)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O/c1-3-20-25-18-14-16(27-12-10-26(2)11-13-27)6-9-19(18)28(20)15-4-7-17(8-5-15)29-21(22,23)24/h1,4-9,14H,10-13H2,2H3
InChIKeyUOQVOLMZHJLOPA-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.66
Rot. Bonds3

About 2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole

2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole (PubChem CID 171806486) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole.

Molecular Properties

Compound Name2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole
PubChem CID171806486
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole
SMILESC#Cc1nc2cc(N3CCN(C)CC3)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O/c1-3-20-25-18-14-16(27-12-10-26(2)11-13-27)6-9-19(18)28(20)15-4-7-17(8-5-15)29-21(22,23)24/h1,4-9,14H,10-13H2,2H3
InChIKeyUOQVOLMZHJLOPA-UHFFFAOYSA-N
XLogP3.66
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole?
The IUPAC name of 2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole (CID 171806486) is 2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole.
What is the SMILES notation for 2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole?
The canonical SMILES for 2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole is C#Cc1nc2cc(N3CCN(C)CC3)ccc2n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole?
The InChIKey is UOQVOLMZHJLOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-3-20-25-18-14-16(27-12-10-26(2)11-13-27)6-9-19(18)28(20)15-4-7-17(8-5-15)29-21(22,23)24/h1,4-9,14H,10-13H2,2H3.
What are the key properties of 2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole?
2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole has a molecular weight of 400.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole is sourced from PubChem (CID 171806486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).