ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

C23H16F3N5O2 — CID 137290300

IUPACethyl 4-phenyl-6-(1H-pyrrol-2-yl)-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(-c3ccc[nH]3)cc(-c3ccccc3)nc21
InChIInChI=1S/C23H16F3N5O2/c1-2-33-22(32)14-11-15-20(29-19(14)23(24,25)26)30-31-18(16-9-6-10-27-16)12-17(28-21(15)31)13-7-4-3-5-8-13/h3-12,27H,2H2,1H3
InChIKeyQPNIBTMYYNGXPM-UHFFFAOYSA-N
MW451.41 g/mol
LogP5.14
Rot. Bonds4

About ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (PubChem CID 137290300) has the molecular formula C23H16F3N5O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-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-phenyl-6-(1H-pyrrol-2-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
PubChem CID137290300
Molecular FormulaC23H16F3N5O2
Molecular Weight451.41 g/mol
Exact Mass451.13
IUPAC Nameethyl 4-phenyl-6-(1H-pyrrol-2-yl)-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(-c3ccc[nH]3)cc(-c3ccccc3)nc21
InChIInChI=1S/C23H16F3N5O2/c1-2-33-22(32)14-11-15-20(29-19(14)23(24,25)26)30-31-18(16-9-6-10-27-16)12-17(28-21(15)31)13-7-4-3-5-8-13/h3-12,27H,2H2,1H3
InChIKeyQPNIBTMYYNGXPM-UHFFFAOYSA-N
XLogP5.14
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-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-phenyl-6-(1H-pyrrol-2-yl)-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-phenyl-6-(1H-pyrrol-2-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (CID 137290300) is ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-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-phenyl-6-(1H-pyrrol-2-yl)-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-phenyl-6-(1H-pyrrol-2-yl)-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(-c3ccc[nH]3)cc(-c3ccccc3)nc21.
What is the InChIKey of ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-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 QPNIBTMYYNGXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2/c1-2-33-22(32)14-11-15-20(29-19(14)23(24,25)26)30-31-18(16-9-6-10-27-16)12-17(28-21(15)31)13-7-4-3-5-8-13/h3-12,27H,2H2,1H3.
What are the key properties of ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-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 451.41 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-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 137290300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).