ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate

C19H15F3N4O3 — CID 155083554

IUPACethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(Nc1nc3cccc(C(F)(F)F)c3o1)n2C
InChIInChI=1S/C19H15F3N4O3/c1-3-28-16(27)10-7-8-14-13(9-10)23-17(26(14)2)25-18-24-12-6-4-5-11(15(12)29-18)19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25)
InChIKeyGRCBXMBQYAOMJR-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.65
Rot. Bonds4

About ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate

ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 155083554) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID155083554
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Nameethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(Nc1nc3cccc(C(F)(F)F)c3o1)n2C
InChIInChI=1S/C19H15F3N4O3/c1-3-28-16(27)10-7-8-14-13(9-10)23-17(26(14)2)25-18-24-12-6-4-5-11(15(12)29-18)19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25)
InChIKeyGRCBXMBQYAOMJR-UHFFFAOYSA-N
XLogP4.65
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate (CID 155083554) is ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(Nc1nc3cccc(C(F)(F)F)c3o1)n2C.
What is the InChIKey of ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is GRCBXMBQYAOMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-3-28-16(27)10-7-8-14-13(9-10)23-17(26(14)2)25-18-24-12-6-4-5-11(15(12)29-18)19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?
ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 404.35 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 155083554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).