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

C22H18F3NO2 — CID 91322438

IUPAC(1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2C[C@H]1c1ccccc1
InChIInChI=1S/C22H18F3NO2/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/h1-8,11,13,16-17,27-28H,9-10H2/t13-,16+,17-/m1/s1
InChIKeyXOJMEXFCHADBKO-XOKHGSTOSA-N
MW385.39 g/mol
LogP5.67
Rot. Bonds2

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

(1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 91322438) has the molecular formula C22H18F3NO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is (1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID91322438
Molecular FormulaC22H18F3NO2
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name(1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2C[C@H]1c1ccccc1
InChIInChI=1S/C22H18F3NO2/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/h1-8,11,13,16-17,27-28H,9-10H2/t13-,16+,17-/m1/s1
InChIKeyXOJMEXFCHADBKO-XOKHGSTOSA-N
XLogP5.67
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,7S,8R)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91144651
1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
CID 91009974
(1R)-1-phenyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 92953927
(4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91323213
(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91170027
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CID 27506108
5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91060859
2-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 81415478
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7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
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Frequently Asked Questions

What is the IUPAC name of (1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 91322438) is (1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2C[C@H]1c1ccccc1.
What is the InChIKey of (1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is XOJMEXFCHADBKO-XOKHGSTOSA-N. The full InChI is InChI=1S/C22H18F3NO2/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/h1-8,11,13,16-17,27-28H,9-10H2/t13-,16+,17-/m1/s1.
What are the key properties of (1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 385.39 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 91322438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).