[6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C23H18F3NO4 — CID 176502976

IUPAC[6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(c1ccc2cc(-c3cc(OC(F)(F)F)ccc3O)ccc2c1)N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C23H18F3NO4/c24-23(25,26)31-18-5-6-21(28)20(10-18)15-3-1-14-8-16(4-2-13(14)7-15)22(29)27-11-19-9-17(27)12-30-19/h1-8,10,17,19,28H,9,11-12H2/t17-,19-/m0/s1
InChIKeyOAUYOYIKWCYXFR-HKUYNNGSSA-N
MW429.39 g/mol
LogP4.72
Rot. Bonds3

About [6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 176502976) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is [6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name[6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID176502976
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name[6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(c1ccc2cc(-c3cc(OC(F)(F)F)ccc3O)ccc2c1)N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C23H18F3NO4/c24-23(25,26)31-18-5-6-21(28)20(10-18)15-3-1-14-8-16(4-2-13(14)7-15)22(29)27-11-19-9-17(27)12-30-19/h1-8,10,17,19,28H,9,11-12H2/t17-,19-/m0/s1
InChIKeyOAUYOYIKWCYXFR-HKUYNNGSSA-N
XLogP4.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of [6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 176502976) is [6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for [6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for [6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is O=C(c1ccc2cc(-c3cc(OC(F)(F)F)ccc3O)ccc2c1)N1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of [6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is OAUYOYIKWCYXFR-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H18F3NO4/c24-23(25,26)31-18-5-6-21(28)20(10-18)15-3-1-14-8-16(4-2-13(14)7-15)22(29)27-11-19-9-17(27)12-30-19/h1-8,10,17,19,28H,9,11-12H2/t17-,19-/m0/s1.
What are the key properties of [6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
[6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 429.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 176502976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).