methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate

C19H17F3N4O4 — CID 123680659

IUPACmethyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C19H17F3N4O4/c1-26(10-16(27)29-2)17(28)11-3-8-14-15(9-11)25-18(24-14)23-12-4-6-13(7-5-12)30-19(20,21)22/h3-9H,10H2,1-2H3,(H2,23,24,25)
InChIKeyXXEKMODHWZHUBM-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.45
Rot. Bonds6

About methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate

methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate (PubChem CID 123680659) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
PubChem CID123680659
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Namemethyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C19H17F3N4O4/c1-26(10-16(27)29-2)17(28)11-3-8-14-15(9-11)25-18(24-14)23-12-4-6-13(7-5-12)30-19(20,21)22/h3-9H,10H2,1-2H3,(H2,23,24,25)
InChIKeyXXEKMODHWZHUBM-UHFFFAOYSA-N
XLogP3.45
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
CID 155001431
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
CID 144901854
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate
CID 71160709
N-cyclopropyl-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 144901895
methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate
CID 123583973
2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide
CID 144901772
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine
CID 144901556
N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
CID 123142029

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate (CID 123680659) is methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate is COC(=O)CN(C)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate?
The InChIKey is XXEKMODHWZHUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c1-26(10-16(27)29-2)17(28)11-3-8-14-15(9-11)25-18(24-14)23-12-4-6-13(7-5-12)30-19(20,21)22/h3-9H,10H2,1-2H3,(H2,23,24,25).
What are the key properties of methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate?
methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate has a molecular weight of 422.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 123680659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).