ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

C20H15F3N4O2 — CID 134133894

IUPACethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C(F)(F)F)nn1c(-c3ccccc3)cc(C)nc21
InChIInChI=1S/C20H15F3N4O2/c1-3-29-19(28)13-10-14-17(25-16(13)20(21,22)23)26-27-15(9-11(2)24-18(14)27)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyNZWFHPQUXNBVJD-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.45
Rot. Bonds3

About ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (PubChem CID 134133894) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
PubChem CID134133894
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Nameethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C(F)(F)F)nn1c(-c3ccccc3)cc(C)nc21
InChIInChI=1S/C20H15F3N4O2/c1-3-29-19(28)13-10-14-17(25-16(13)20(21,22)23)26-27-15(9-11(2)24-18(14)27)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyNZWFHPQUXNBVJD-UHFFFAOYSA-N
XLogP4.45
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The IUPAC name of ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (CID 134133894) is ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is CCOC(=O)c1cc2c(nc1C(F)(F)F)nn1c(-c3ccccc3)cc(C)nc21.
What is the InChIKey of ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The InChIKey is NZWFHPQUXNBVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-3-29-19(28)13-10-14-17(25-16(13)20(21,22)23)26-27-15(9-11(2)24-18(14)27)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate has a molecular weight of 400.36 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 134133894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).