ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate

C19H14F4N4O3 — CID 155083819

IUPACethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(C(F)(F)F)cc3o1)n2C
InChIInChI=1S/C19H14F4N4O3/c1-3-29-16(28)9-4-5-14-12(6-9)24-17(27(14)2)26-18-25-13-8-11(20)10(19(21,22)23)7-15(13)30-18/h4-8H,3H2,1-2H3,(H,24,25,26)
InChIKeyVELBCVASHMCNBD-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.79
Rot. Bonds4

About ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate

ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate (PubChem CID 155083819) has the molecular formula C19H14F4N4O3 and a molecular weight of 422.34 g/mol. Its IUPAC name is ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate
PubChem CID155083819
Molecular FormulaC19H14F4N4O3
Molecular Weight422.34 g/mol
Exact Mass422.10
IUPAC Nameethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(C(F)(F)F)cc3o1)n2C
InChIInChI=1S/C19H14F4N4O3/c1-3-29-16(28)9-4-5-14-12(6-9)24-17(27(14)2)26-18-25-13-8-11(20)10(19(21,22)23)7-15(13)30-18/h4-8H,3H2,1-2H3,(H,24,25,26)
InChIKeyVELBCVASHMCNBD-UHFFFAOYSA-N
XLogP4.79
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate (CID 155083819) is ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(C(F)(F)F)cc3o1)n2C.
What is the InChIKey of ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate?
The InChIKey is VELBCVASHMCNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O3/c1-3-29-16(28)9-4-5-14-12(6-9)24-17(27(14)2)26-18-25-13-8-11(20)10(19(21,22)23)7-15(13)30-18/h4-8H,3H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate?
ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate has a molecular weight of 422.34 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 155083819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).