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

C23H24F3N3O6 — CID 118896483

IUPACmethyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate
SMILESCOC(=O)CCCCOc1cccc(Oc2cc3c(cc2NC(=O)C(F)(F)F)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H24F3N3O6/c1-28-17-12-16(27-21(31)23(24,25)26)19(13-18(17)29(2)22(28)32)35-15-8-6-7-14(11-15)34-10-5-4-9-20(30)33-3/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,27,31)
InChIKeyBQONYDRWKWMYNM-UHFFFAOYSA-N
MW495.45 g/mol
LogP3.89
Rot. Bonds9

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

methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate (PubChem CID 118896483) has the molecular formula C23H24F3N3O6 and a molecular weight of 495.45 g/mol. Its IUPAC name is methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate
PubChem CID118896483
Molecular FormulaC23H24F3N3O6
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Namemethyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate
SMILESCOC(=O)CCCCOc1cccc(Oc2cc3c(cc2NC(=O)C(F)(F)F)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H24F3N3O6/c1-28-17-12-16(27-21(31)23(24,25)26)19(13-18(17)29(2)22(28)32)35-15-8-6-7-14(11-15)34-10-5-4-9-20(30)33-3/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,27,31)
InChIKeyBQONYDRWKWMYNM-UHFFFAOYSA-N
XLogP3.89
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate?
The IUPAC name of methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate (CID 118896483) is methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate.
What is the SMILES notation for methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate?
The canonical SMILES for methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate is COC(=O)CCCCOc1cccc(Oc2cc3c(cc2NC(=O)C(F)(F)F)n(C)c(=O)n3C)c1.
What is the InChIKey of methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate?
The InChIKey is BQONYDRWKWMYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O6/c1-28-17-12-16(27-21(31)23(24,25)26)19(13-18(17)29(2)22(28)32)35-15-8-6-7-14(11-15)34-10-5-4-9-20(30)33-3/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,27,31).
What are the key properties of methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate?
methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate has a molecular weight of 495.45 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]pentanoate is sourced from PubChem (CID 118896483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).