methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate

C20H17F2N5O3 — CID 154851494

IUPACmethyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cn1cc(-c3ccccc3OC(F)F)nn1)n2C
InChIInChI=1S/C20H17F2N5O3/c1-26-16-8-7-12(19(28)29-2)9-14(16)23-18(26)11-27-10-15(24-25-27)13-5-3-4-6-17(13)30-20(21)22/h3-10,20H,11H2,1-2H3
InChIKeyWCWJCAZCXJEVPV-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.27
Rot. Bonds6

About methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate

methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate (PubChem CID 154851494) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate
PubChem CID154851494
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Namemethyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cn1cc(-c3ccccc3OC(F)F)nn1)n2C
InChIInChI=1S/C20H17F2N5O3/c1-26-16-8-7-12(19(28)29-2)9-14(16)23-18(26)11-27-10-15(24-25-27)13-5-3-4-6-17(13)30-20(21)22/h3-10,20H,11H2,1-2H3
InChIKeyWCWJCAZCXJEVPV-UHFFFAOYSA-N
XLogP3.27
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
5-Substituted 1-Phenylbenzimidazole 42
CID 5328532
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid
CID 15949381
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146294020
3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146294021
N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
CID 146294025
US10889571, Example 30
CID 146458612
Methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 118706309
N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2419342
1-Cyclopentyl-2-[4-(4-pyridylmethoxy)phenyl]benzimidazole-5-carboxylic acid
CID 15956743

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate (CID 154851494) is methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Cn1cc(-c3ccccc3OC(F)F)nn1)n2C.
What is the InChIKey of methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate?
The InChIKey is WCWJCAZCXJEVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-26-16-8-7-12(19(28)29-2)9-14(16)23-18(26)11-27-10-15(24-25-27)13-5-3-4-6-17(13)30-20(21)22/h3-10,20H,11H2,1-2H3.
What are the key properties of methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate?
methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate has a molecular weight of 413.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 154851494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).