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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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