(1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C22H16F3NO2 — CID 90951958

IUPAC(1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2C=C1c1ccccc1
InChIInChI=1S/C22H16F3NO2/c23-22(24,25)14-7-4-8-15(11-14)26-20(27)18-13-9-16(12-5-2-1-3-6-12)17(10-13)19(18)21(26)28/h1-9,11,13,17,27-28H,10H2/t13-,17-/m1/s1
InChIKeyXQLFMIRRACFNOL-CXAGYDPISA-N
MW383.37 g/mol
LogP5.58
Rot. Bonds2

About (1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90951958) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is (1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90951958
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name(1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2C=C1c1ccccc1
InChIInChI=1S/C22H16F3NO2/c23-22(24,25)14-7-4-8-15(11-14)26-20(27)18-13-9-16(12-5-2-1-3-6-12)17(10-13)19(18)21(26)28/h1-9,11,13,17,27-28H,10H2/t13-,17-/m1/s1
InChIKeyXQLFMIRRACFNOL-CXAGYDPISA-N
XLogP5.58
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(Trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90940790
4-(3-Fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91423675
10-Benzhydrylidene-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54414445
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
2-[3,5-Bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol
CID 54026611
(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
(7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54255347
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54348974
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
CID 54395278
2-[3,5-Bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54495389

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90951958) is (1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2C=C1c1ccccc1.
What is the InChIKey of (1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is XQLFMIRRACFNOL-CXAGYDPISA-N. The full InChI is InChI=1S/C22H16F3NO2/c23-22(24,25)14-7-4-8-15(11-14)26-20(27)18-13-9-16(12-5-2-1-3-6-12)17(10-13)19(18)21(26)28/h1-9,11,13,17,27-28H,10H2/t13-,17-/m1/s1.
What are the key properties of (1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 383.37 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90951958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).