methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

C21H15F4N5O2 — CID 24751233

IUPACmethyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccccc2F)cn1
InChIInChI=1S/C21H15F4N5O2/c1-32-19(31)12-6-7-16-15(8-12)29-20(21(23,24)25)30(16)18-11-27-17(10-28-18)26-9-13-4-2-3-5-14(13)22/h2-8,10-11H,9H2,1H3,(H,26,27)
InChIKeyAXRQMJRFISOLJA-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.37
Rot. Bonds5

About methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (PubChem CID 24751233) has the molecular formula C21H15F4N5O2 and a molecular weight of 445.38 g/mol. Its IUPAC name is methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
PubChem CID24751233
Molecular FormulaC21H15F4N5O2
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Namemethyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccccc2F)cn1
InChIInChI=1S/C21H15F4N5O2/c1-32-19(31)12-6-7-16-15(8-12)29-20(21(23,24)25)30(16)18-11-27-17(10-28-18)26-9-13-4-2-3-5-14(13)22/h2-8,10-11H,9H2,1H3,(H,26,27)
InChIKeyAXRQMJRFISOLJA-UHFFFAOYSA-N
XLogP4.37
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Benzimidazole-5-carboxylic acid, 2-(trifluoromethyl)-, methyl ester
CID 55935
Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
5-[[[2-methyl-5-[[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid,methylester
CID 68796885
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
Methyl 4-(benzimidazol-1-yl)benzoate
CID 5328451
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
4-(2-Quinoxalinylamino)benzoic acid ethyl ester
CID 1482857
Ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate;iodide
CID 2835800

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (CID 24751233) is methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccccc2F)cn1.
What is the InChIKey of methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The InChIKey is AXRQMJRFISOLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O2/c1-32-19(31)12-6-7-16-15(8-12)29-20(21(23,24)25)30(16)18-11-27-17(10-28-18)26-9-13-4-2-3-5-14(13)22/h2-8,10-11H,9H2,1H3,(H,26,27).
What are the key properties of methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate has a molecular weight of 445.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 24751233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).