4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane

C31H32F3NO2 — CID 164585532

IUPAC4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
SMILESCC.CC.O=C(O)c1cc(-c2ccc(C3CNC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C27H20F3NO2.2C2H6/c28-27(29,30)23-8-5-16(6-9-23)19-7-10-24-20(11-19)12-21(26(32)33)13-25(24)18-3-1-17(2-4-18)22-14-31-15-22;2*1-2/h1-13,22,31H,14-15H2,(H,32,33);2*1-2H3
InChIKeyXOESGAGTEICKID-UHFFFAOYSA-N
MW507.60 g/mol
LogP8.63
Rot. Bonds4

About 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane

4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane (PubChem CID 164585532) has the molecular formula C31H32F3NO2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
PubChem CID164585532
Molecular FormulaC31H32F3NO2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
SMILESCC.CC.O=C(O)c1cc(-c2ccc(C3CNC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C27H20F3NO2.2C2H6/c28-27(29,30)23-8-5-16(6-9-23)19-7-10-24-20(11-19)12-21(26(32)33)13-25(24)18-3-1-17(2-4-18)22-14-31-15-22;2*1-2/h1-13,22,31H,14-15H2,(H,32,33);2*1-2H3
InChIKeyXOESGAGTEICKID-UHFFFAOYSA-N
XLogP8.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585652
4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 143812764
4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585343
4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585656
4-[4-(1,2,3,4,7,8-hexahydroazocin-5-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 172684313
4-[4-(6-hydroxy-2-azaspiro[3.3]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585626
4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139406770
4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585602
ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 139392093
[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 89174553
4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585573
4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid
CID 158999167

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane?
The IUPAC name of 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane (CID 164585532) is 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane.
What is the SMILES notation for 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane?
The canonical SMILES for 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane is CC.CC.O=C(O)c1cc(-c2ccc(C3CNC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane?
The InChIKey is XOESGAGTEICKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO2.2C2H6/c28-27(29,30)23-8-5-16(6-9-23)19-7-10-24-20(11-19)12-21(26(32)33)13-25(24)18-3-1-17(2-4-18)22-14-31-15-22;2*1-2/h1-13,22,31H,14-15H2,(H,32,33);2*1-2H3.
What are the key properties of 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane?
4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane has a molecular weight of 507.60 g/mol, XLogP of 8.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane is sourced from PubChem (CID 164585532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).