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

C22H25F3N2O3 — CID 102207248

IUPACethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-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](c3ccc(OC)cc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C22H25F3N2O3/c1-6-30-20(28)17-18-21(3,4)12(2)15-11-16(13-7-9-14(29-5)10-8-13)27(26(15)18)19(17)22(23,24)25/h7-10,16,18H,6,11H2,1-5H3/t16-,18+/m0/s1
InChIKeyFAZRWDJMIPGBOH-FUHWJXTLSA-N
MW422.45 g/mol
LogP4.73
Rot. Bonds4

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

ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate (PubChem CID 102207248) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
PubChem CID102207248
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Nameethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-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](c3ccc(OC)cc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C22H25F3N2O3/c1-6-30-20(28)17-18-21(3,4)12(2)15-11-16(13-7-9-14(29-5)10-8-13)27(26(15)18)19(17)22(23,24)25/h7-10,16,18H,6,11H2,1-5H3/t16-,18+/m0/s1
InChIKeyFAZRWDJMIPGBOH-FUHWJXTLSA-N
XLogP4.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene
CID 134984304
ethyl (7R)-7-(4-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132255165
Ethyl 5-(4-methoxyphenyl)-2,3-dihydro-1h,5h-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12084032
Ethyl 3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 15012970
ethyl 7-(4-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101793277
Ethyl 5-(4-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134941887
dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 134984811
diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 134985636
Dimethyl 9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 135000670
7-(4-methoxyphenyl)-6-(2,2,2-trifluoroacetyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 53387537
7-(4-methoxyphenyl)-2-methyl-6-(2,2,2-trifluoroacetyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 53387855
Ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 64540722

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
The IUPAC name of ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate (CID 102207248) is ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-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)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
The canonical SMILES for ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-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](c3ccc(OC)cc3)CC3=C(C)C(C)(C)[C@@H]1N32.
What is the InChIKey of ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
The InChIKey is FAZRWDJMIPGBOH-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-6-30-20(28)17-18-21(3,4)12(2)15-11-16(13-7-9-14(29-5)10-8-13)27(26(15)18)19(17)22(23,24)25/h7-10,16,18H,6,11H2,1-5H3/t16-,18+/m0/s1.
What are the key properties of ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate is sourced from PubChem (CID 102207248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).