4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C31H26F3NO2 — CID 164585562

IUPAC4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(/C3=C/CCNCCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C31H26F3NO2/c32-31(33,34)27-12-9-22(10-13-27)24-11-14-28-25(17-24)18-26(30(36)37)19-29(28)23-7-5-21(6-8-23)20-3-1-15-35-16-2-4-20/h3,5-14,17-19,35H,1-2,4,15-16H2,(H,36,37)/b20-3+
InChIKeyAVDVBBKZBWMYET-BIMFAAKUSA-N
MW501.55 g/mol
LogP8.05
Rot. Bonds4

About 4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 164585562) has the molecular formula C31H26F3NO2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID164585562
Molecular FormulaC31H26F3NO2
Molecular Weight501.55 g/mol
Exact Mass501.19
IUPAC Name4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(/C3=C/CCNCCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C31H26F3NO2/c32-31(33,34)27-12-9-22(10-13-27)24-11-14-28-25(17-24)18-26(30(36)37)19-29(28)23-7-5-21(6-8-23)20-3-1-15-35-16-2-4-20/h3,5-14,17-19,35H,1-2,4,15-16H2,(H,36,37)/b20-3+
InChIKeyAVDVBBKZBWMYET-BIMFAAKUSA-N
XLogP8.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 164585562) is 4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(/C3=C/CCNCCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is AVDVBBKZBWMYET-BIMFAAKUSA-N. The full InChI is InChI=1S/C31H26F3NO2/c32-31(33,34)27-12-9-22(10-13-27)24-11-14-28-25(17-24)18-26(30(36)37)19-29(28)23-7-5-21(6-8-23)20-3-1-15-35-16-2-4-20/h3,5-14,17-19,35H,1-2,4,15-16H2,(H,36,37)/b20-3+.
What are the key properties of 4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 501.55 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 164585562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).