4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C30H24F3NO2 — CID 164585343

IUPAC4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3=CCCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C30H24F3NO2/c31-30(32,33)26-10-7-21(8-11-26)23-9-12-27-24(16-23)17-25(29(35)36)18-28(27)22-5-3-20(4-6-22)19-2-1-14-34-15-13-19/h2-12,16-18,34H,1,13-15H2,(H,35,36)
InChIKeyWTOCEVVAZRJBOH-UHFFFAOYSA-N
MW487.52 g/mol
LogP7.66
Rot. Bonds4

About 4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 164585343) has the molecular formula C30H24F3NO2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID164585343
Molecular FormulaC30H24F3NO2
Molecular Weight487.52 g/mol
Exact Mass487.18
IUPAC Name4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3=CCCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C30H24F3NO2/c31-30(32,33)26-10-7-21(8-11-26)23-9-12-27-24(16-23)17-25(29(35)36)18-28(27)22-5-3-20(4-6-22)19-2-1-14-34-15-13-19/h2-12,16-18,34H,1,13-15H2,(H,35,36)
InChIKeyWTOCEVVAZRJBOH-UHFFFAOYSA-N
XLogP7.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(1,2,3,4,7,8-hexahydroazocin-5-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 172684313
4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585532
4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 143812764
4-[4-(6-hydroxy-2-azaspiro[3.3]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585626
4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585602
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-[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
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-[(1R,5S)-8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 175746760
4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139406770
ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 139392093

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 164585343) is 4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(C3=CCCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is WTOCEVVAZRJBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3NO2/c31-30(32,33)26-10-7-21(8-11-26)23-9-12-27-24(16-23)17-25(29(35)36)18-28(27)22-5-3-20(4-6-22)19-2-1-14-34-15-13-19/h2-12,16-18,34H,1,13-15H2,(H,35,36).
What are the key properties of 4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 487.52 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-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 164585343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).