4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C31H26F3NO2 — CID 139392013

IUPAC4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C31H26F3NO2/c32-31(33,34)26-8-1-20(2-9-26)22-5-10-27-23(17-22)18-24(29(36)37)19-28(27)21-3-6-25(7-4-21)30-11-14-35(15-12-30)16-13-30/h1-10,17-19H,11-16H2,(H,36,37)
InChIKeySSHPNRDLABGEOD-UHFFFAOYSA-N
MW501.55 g/mol
LogP7.63
Rot. Bonds4

About 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 139392013) has the molecular formula C31H26F3NO2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID139392013
Molecular FormulaC31H26F3NO2
Molecular Weight501.55 g/mol
Exact Mass501.19
IUPAC Name4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C31H26F3NO2/c32-31(33,34)26-8-1-20(2-9-26)22-5-10-27-23(17-22)18-24(29(36)37)19-28(27)21-3-6-25(7-4-21)30-11-14-35(15-12-30)16-13-30/h1-10,17-19H,11-16H2,(H,36,37)
InChIKeySSHPNRDLABGEOD-UHFFFAOYSA-N
XLogP7.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 139392013) is 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is SSHPNRDLABGEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO2/c32-31(33,34)26-8-1-20(2-9-26)22-5-10-27-23(17-22)18-24(29(36)37)19-28(27)21-3-6-25(7-4-21)30-11-14-35(15-12-30)16-13-30/h1-10,17-19H,11-16H2,(H,36,37).
What are the key properties of 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 501.55 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 139392013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).