4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C31H24F3NO2 — CID 166631608

IUPAC4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3=C[C@H]4CC[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C31H24F3NO2/c32-31(33,34)25-9-5-18(6-10-25)21-8-12-27-23(13-21)14-24(30(36)37)15-29(27)20-3-1-19(2-4-20)28-16-26-11-7-22(28)17-35-26/h1-6,8-10,12-16,22,26,35H,7,11,17H2,(H,36,37)/t22-,26-/m1/s1
InChIKeyJNJOGAAZKPQRKX-ATIYNZHBSA-N
MW499.53 g/mol
LogP7.66
Rot. Bonds4

About 4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 166631608) has the molecular formula C31H24F3NO2 and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID166631608
Molecular FormulaC31H24F3NO2
Molecular Weight499.53 g/mol
Exact Mass499.18
IUPAC Name4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3=C[C@H]4CC[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C31H24F3NO2/c32-31(33,34)25-9-5-18(6-10-25)21-8-12-27-23(13-21)14-24(30(36)37)15-29(27)20-3-1-19(2-4-20)28-16-26-11-7-22(28)17-35-26/h1-6,8-10,12-16,22,26,35H,7,11,17H2,(H,36,37)/t22-,26-/m1/s1
InChIKeyJNJOGAAZKPQRKX-ATIYNZHBSA-N
XLogP7.66
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 ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 166631608) is 4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(C3=C[C@H]4CC[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is JNJOGAAZKPQRKX-ATIYNZHBSA-N. The full InChI is InChI=1S/C31H24F3NO2/c32-31(33,34)25-9-5-18(6-10-25)21-8-12-27-23(13-21)14-24(30(36)37)15-29(27)20-3-1-19(2-4-20)28-16-26-11-7-22(28)17-35-26/h1-6,8-10,12-16,22,26,35H,7,11,17H2,(H,36,37)/t22-,26-/m1/s1.
What are the key properties of 4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 499.53 g/mol, XLogP of 7.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 166631608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).