methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate

C22H22F3N3O6 — CID 118896617

IUPACmethyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(Oc2cc3c(cc2NC(=O)C(F)(F)F)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H22F3N3O6/c1-27-16-11-15(26-20(30)22(23,24)25)18(12-17(16)28(2)21(27)31)34-14-7-4-6-13(10-14)33-9-5-8-19(29)32-3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,30)
InChIKeyLOVJZHMQLRGVHK-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.50
Rot. Bonds8

About methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate

methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate (PubChem CID 118896617) has the molecular formula C22H22F3N3O6 and a molecular weight of 481.43 g/mol. Its IUPAC name is methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate
PubChem CID118896617
Molecular FormulaC22H22F3N3O6
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC Namemethyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(Oc2cc3c(cc2NC(=O)C(F)(F)F)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H22F3N3O6/c1-27-16-11-15(26-20(30)22(23,24)25)18(12-17(16)28(2)21(27)31)34-14-7-4-6-13(10-14)33-9-5-8-19(29)32-3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,30)
InChIKeyLOVJZHMQLRGVHK-UHFFFAOYSA-N
XLogP3.50
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 50797457
1-benzyl-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797574
5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one
CID 118896569
2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid
CID 156701164
5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole
CID 118902375
4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide
CID 50793171
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
methyl 3-(3-fluorophenoxy)propanoate
CID 28889468
1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797513
methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
CID 123685242
CID 140704385
CID 140704385
3-cyclopentyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)propanamide
CID 50793159

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate?
The IUPAC name of methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate (CID 118896617) is methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate.
What is the SMILES notation for methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate?
The canonical SMILES for methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate is COC(=O)CCCOc1cccc(Oc2cc3c(cc2NC(=O)C(F)(F)F)n(C)c(=O)n3C)c1.
What is the InChIKey of methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate?
The InChIKey is LOVJZHMQLRGVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O6/c1-27-16-11-15(26-20(30)22(23,24)25)18(12-17(16)28(2)21(27)31)34-14-7-4-6-13(10-14)33-9-5-8-19(29)32-3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,30).
What are the key properties of methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate?
methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate has a molecular weight of 481.43 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate is sourced from PubChem (CID 118896617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).