4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C30H24F3NO2 — CID 163322040

IUPAC4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C30H24F3NO2/c31-30(32,33)24-8-5-17(6-9-24)20-7-10-26-21(11-20)12-22(29(35)36)14-28(26)19-3-1-18(2-4-19)27-15-25-13-23(27)16-34-25/h1-12,14,23,25,27,34H,13,15-16H2,(H,35,36)/t23-,25-,27-/m1/s1
InChIKeyPXJXLYRJAGOTQU-DFZDUAMZSA-N
MW487.52 g/mol
LogP7.36
Rot. Bonds4

About 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 163322040) has the molecular formula C30H24F3NO2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID163322040
Molecular FormulaC30H24F3NO2
Molecular Weight487.52 g/mol
Exact Mass487.18
IUPAC Name4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C30H24F3NO2/c31-30(32,33)24-8-5-17(6-9-24)20-7-10-26-21(11-20)12-22(29(35)36)14-28(26)19-3-1-18(2-4-19)27-15-25-13-23(27)16-34-25/h1-12,14,23,25,27,34H,13,15-16H2,(H,35,36)/t23-,25-,27-/m1/s1
InChIKeyPXJXLYRJAGOTQU-DFZDUAMZSA-N
XLogP7.36
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 ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 163322040) is 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is PXJXLYRJAGOTQU-DFZDUAMZSA-N. The full InChI is InChI=1S/C30H24F3NO2/c31-30(32,33)24-8-5-17(6-9-24)20-7-10-26-21(11-20)12-22(29(35)36)14-28(26)19-3-1-18(2-4-19)27-15-25-13-23(27)16-34-25/h1-12,14,23,25,27,34H,13,15-16H2,(H,35,36)/t23-,25-,27-/m1/s1.
What are the key properties of 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 487.52 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 163322040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).