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

C22H25F3N2O3 — CID 102207249

IUPACethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)[C@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccc(OC)cc2)N13
InChIInChI=1S/C22H25F3N2O3/c1-6-30-20(28)18-17(22(23,24)25)19-21(3,4)12(2)15-11-16(26(18)27(15)19)13-7-9-14(29-5)10-8-13/h7-10,16,19H,6,11H2,1-5H3/t16-,19+/m0/s1
InChIKeyFYVYZDFGRWHVPJ-QFBILLFUSA-N
MW422.45 g/mol
LogP4.73
Rot. Bonds4

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

ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate (PubChem CID 102207249) 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-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
PubChem CID102207249
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Nameethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)[C@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccc(OC)cc2)N13
InChIInChI=1S/C22H25F3N2O3/c1-6-30-20(28)18-17(22(23,24)25)19-21(3,4)12(2)15-11-16(26(18)27(15)19)13-7-9-14(29-5)10-8-13/h7-10,16,19H,6,11H2,1-5H3/t16-,19+/m0/s1
InChIKeyFYVYZDFGRWHVPJ-QFBILLFUSA-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-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate with MolForge

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Related Compounds

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
[(4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-trimethylsilyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-dien-3-yl]-trimethylsilane
CID 134984305
ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137090238
ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate
CID 135065389
ethyl (2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-2-(4-methoxyphenyl)-2,5-dihydrofuran-3-carboxylate
CID 102389723
2-amino-2-ethyl-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 79814213
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54520838
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl (4S)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
CID 132547002
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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
The IUPAC name of ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate (CID 102207249) is ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate.
What is the SMILES notation for ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
The canonical SMILES for ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate is CCOC(=O)C1=C(C(F)(F)F)[C@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccc(OC)cc2)N13.
What is the InChIKey of ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
The InChIKey is FYVYZDFGRWHVPJ-QFBILLFUSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-6-30-20(28)18-17(22(23,24)25)19-21(3,4)12(2)15-11-16(26(18)27(15)19)13-7-9-14(29-5)10-8-13/h7-10,16,19H,6,11H2,1-5H3/t16-,19+/m0/s1.
What are the key properties of ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-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-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate is sourced from PubChem (CID 102207249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).