methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate

C24H27F3N4O4 — CID 162651442

IUPACmethyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate
SMILESCCOc1cc2nc(CCC(C)(C)C(=O)OC)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C24H27F3N4O4/c1-6-35-18-13-15-17(31(4)20(29-15)10-11-23(2,3)22(33)34-5)12-16(18)30-21(32)14-8-7-9-19(28-14)24(25,26)27/h7-9,12-13H,6,10-11H2,1-5H3,(H,30,32)
InChIKeyHZWJTPQMGLFQCE-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.77
Rot. Bonds8

About methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate

methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate (PubChem CID 162651442) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate
PubChem CID162651442
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Namemethyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate
SMILESCCOc1cc2nc(CCC(C)(C)C(=O)OC)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C24H27F3N4O4/c1-6-35-18-13-15-17(31(4)20(29-15)10-11-23(2,3)22(33)34-5)12-16(18)30-21(32)14-8-7-9-19(28-14)24(25,26)27/h7-9,12-13H,6,10-11H2,1-5H3,(H,30,32)
InChIKeyHZWJTPQMGLFQCE-UHFFFAOYSA-N
XLogP4.77
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate (CID 162651442) is methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate is CCOc1cc2nc(CCC(C)(C)C(=O)OC)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate?
The InChIKey is HZWJTPQMGLFQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4/c1-6-35-18-13-15-17(31(4)20(29-15)10-11-23(2,3)22(33)34-5)12-16(18)30-21(32)14-8-7-9-19(28-14)24(25,26)27/h7-9,12-13H,6,10-11H2,1-5H3,(H,30,32).
What are the key properties of methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate?
methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate has a molecular weight of 492.50 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 162651442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).