ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

C26H23F3N4O2 — CID 118720420

IUPACethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)c2c(cnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)CN1C
InChIInChI=1S/C26H23F3N4O2/c1-3-35-24(34)25(13-17-7-5-4-6-8-17)22-19(16-32(25)2)14-30-23-21(15-31-33(22)23)18-9-11-20(12-10-18)26(27,28)29/h4-12,14-15H,3,13,16H2,1-2H3
InChIKeyXCEHXJCCOGXTBG-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.86
Rot. Bonds5

About ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (PubChem CID 118720420) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
PubChem CID118720420
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Nameethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)c2c(cnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)CN1C
InChIInChI=1S/C26H23F3N4O2/c1-3-35-24(34)25(13-17-7-5-4-6-8-17)22-19(16-32(25)2)14-30-23-21(15-31-33(22)23)18-9-11-20(12-10-18)26(27,28)29/h4-12,14-15H,3,13,16H2,1-2H3
InChIKeyXCEHXJCCOGXTBG-UHFFFAOYSA-N
XLogP4.86
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (CID 118720420) is ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)c2c(cnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)CN1C.
What is the InChIKey of ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The InChIKey is XCEHXJCCOGXTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-3-35-24(34)25(13-17-7-5-4-6-8-17)22-19(16-32(25)2)14-30-23-21(15-31-33(22)23)18-9-11-20(12-10-18)26(27,28)29/h4-12,14-15H,3,13,16H2,1-2H3.
What are the key properties of ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate has a molecular weight of 480.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is sourced from PubChem (CID 118720420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).