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

C23H27F3N2O2 — CID 51040455

IUPACethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N2N3C(=C(CC)C(C)(C)[C@@H]13)C[C@@]2(C)C(F)(F)F
InChIInChI=1S/C23H27F3N2O2/c1-6-15-16-13-22(5,23(24,25)26)28-18(14-11-9-8-10-12-14)17(20(29)30-7-2)19(27(16)28)21(15,3)4/h8-12,19H,6-7,13H2,1-5H3/t19-,22+/m1/s1
InChIKeyPIHRIVSHQFHLDK-KNQAVFIVSA-N
MW420.48 g/mol
LogP5.29
Rot. Bonds4

About 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

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 (PubChem CID 51040455) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID51040455
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N2N3C(=C(CC)C(C)(C)[C@@H]13)C[C@@]2(C)C(F)(F)F
InChIInChI=1S/C23H27F3N2O2/c1-6-15-16-13-22(5,23(24,25)26)28-18(14-11-9-8-10-12-14)17(20(29)30-7-2)19(27(16)28)21(15,3)4/h8-12,19H,6-7,13H2,1-5H3/t19-,22+/m1/s1
InChIKeyPIHRIVSHQFHLDK-KNQAVFIVSA-N
XLogP5.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72965972
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 (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)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 102207250
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 (5R)-3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 11449439
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)-6-ethyl-5,5,9-trimethyl-2-phenyl-9-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(c2ccccc2)N2N3C(=C(CC)C(C)(C)[C@@H]13)C[C@@]2(C)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PIHRIVSHQFHLDK-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-6-15-16-13-22(5,23(24,25)26)28-18(14-11-9-8-10-12-14)17(20(29)30-7-2)19(27(16)28)21(15,3)4/h8-12,19H,6-7,13H2,1-5H3/t19-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 420.48 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51040455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).