4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C31H24F3NO2 — CID 164585517

IUPAC4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3=CC4CCC(C3)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C31H24F3NO2/c32-31(33,34)25-8-5-18(6-9-25)21-7-12-28-23(13-21)14-24(30(36)37)17-29(28)20-3-1-19(2-4-20)22-15-26-10-11-27(16-22)35-26/h1-9,12-15,17,26-27,35H,10-11,16H2,(H,36,37)
InChIKeyKJONLPCKILUYKI-UHFFFAOYSA-N
MW499.53 g/mol
LogP7.80
Rot. Bonds4

About 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 164585517) has the molecular formula C31H24F3NO2 and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID164585517
Molecular FormulaC31H24F3NO2
Molecular Weight499.53 g/mol
Exact Mass499.18
IUPAC Name4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3=CC4CCC(C3)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C31H24F3NO2/c32-31(33,34)25-8-5-18(6-9-25)21-7-12-28-23(13-21)14-24(30(36)37)17-29(28)20-3-1-19(2-4-20)22-15-26-10-11-27(16-22)35-26/h1-9,12-15,17,26-27,35H,10-11,16H2,(H,36,37)
InChIKeyKJONLPCKILUYKI-UHFFFAOYSA-N
XLogP7.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 164585517) is 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(C3=CC4CCC(C3)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is KJONLPCKILUYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO2/c32-31(33,34)25-8-5-18(6-9-25)21-7-12-28-23(13-21)14-24(30(36)37)17-29(28)20-3-1-19(2-4-20)22-15-26-10-11-27(16-22)35-26/h1-9,12-15,17,26-27,35H,10-11,16H2,(H,36,37).
What are the key properties of 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 499.53 g/mol, XLogP of 7.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 164585517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).