ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate

C21H23F3N2O2 — CID 102207250

IUPACethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)N2[C@H](c3ccccc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C21H23F3N2O2/c1-5-28-19(27)16-17-20(3,4)12(2)14-11-15(13-9-7-6-8-10-13)26(25(14)17)18(16)21(22,23)24/h6-10,15,17H,5,11H2,1-4H3/t15-,17+/m0/s1
InChIKeyOFVAPOQMVJPZDL-DOTOQJQBSA-N
MW392.42 g/mol
LogP4.73
Rot. Bonds3

About ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate

ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate (PubChem CID 102207250) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
PubChem CID102207250
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Nameethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)N2[C@H](c3ccccc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C21H23F3N2O2/c1-5-28-19(27)16-17-20(3,4)12(2)14-11-15(13-9-7-6-8-10-13)26(25(14)17)18(16)21(22,23)24/h6-10,15,17H,5,11H2,1-4H3/t15-,17+/m0/s1
InChIKeyOFVAPOQMVJPZDL-DOTOQJQBSA-N
XLogP4.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate with MolForge

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Related Compounds

Ethyl 5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 135000248
ethyl (1R,7R)-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101807638
ethyl 1-methyl-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 102287503
Dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 134999738
ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 11201435
ethyl (7R)-3-oxo-7-[4-(trifluoromethyl)phenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12080124
Ethyl 5-(2-fluorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 42597736
ethyl (4S,9S)-6-ethyl-5,5,9-trimethyl-2-phenyl-9-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 51040455
ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
CID 102207251
ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 122367572
ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate
CID 10519443
ethyl (3R)-6,6-dimethyl-7-oxo-3-phenyl-3,5-dihydropyrazolo[1,2-a]pyrazole-2-carboxylate
CID 12077275

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
The IUPAC name of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate (CID 102207250) is ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate.
What is the SMILES notation for ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
The canonical SMILES for ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N2[C@H](c3ccccc3)CC3=C(C)C(C)(C)[C@@H]1N32.
What is the InChIKey of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
The InChIKey is OFVAPOQMVJPZDL-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-5-28-19(27)16-17-20(3,4)12(2)14-11-15(13-9-7-6-8-10-13)26(25(14)17)18(16)21(22,23)24/h6-10,15,17H,5,11H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate is sourced from PubChem (CID 102207250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).