3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C19H17F3N4O5 — CID 16502381

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H17F3N4O5/c20-19(21,22)12-6-7-13(16(10-12)26(29)30)23-11-17(27)31-9-3-8-25-15-5-2-1-4-14(15)24-18(25)28/h1-2,4-7,10,23H,3,8-9,11H2,(H,24,28)
InChIKeyGMUDOYWAFYUDJO-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.30
Rot. Bonds8

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 16502381) has the molecular formula C19H17F3N4O5 and a molecular weight of 438.36 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID16502381
Molecular FormulaC19H17F3N4O5
Molecular Weight438.36 g/mol
Exact Mass438.12
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H17F3N4O5/c20-19(21,22)12-6-7-13(16(10-12)26(29)30)23-11-17(27)31-9-3-8-25-15-5-2-1-4-14(15)24-18(25)28/h1-2,4-7,10,23H,3,8-9,11H2,(H,24,28)
InChIKeyGMUDOYWAFYUDJO-UHFFFAOYSA-N
XLogP3.30
TPSA119.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 3450331
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7175615
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4885391
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705664
[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148784
[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4299354
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185
1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 41263056

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 16502381) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is GMUDOYWAFYUDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O5/c20-19(21,22)12-6-7-13(16(10-12)26(29)30)23-11-17(27)31-9-3-8-25-15-5-2-1-4-14(15)24-18(25)28/h1-2,4-7,10,23H,3,8-9,11H2,(H,24,28).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 438.36 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 16502381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).