4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C30H24F3NO2 — CID 164585652

IUPAC4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([C@@H]3C[C@H]4CN[C@@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C30H24F3NO2/c31-30(32,33)24-8-5-18(6-9-24)21-7-10-25-22(13-21)14-23(29(35)36)15-26(25)19-1-3-20(4-2-19)27-11-17-12-28(27)34-16-17/h1-10,13-15,17,27-28,34H,11-12,16H2,(H,35,36)/t17-,27+,28-/m1/s1
InChIKeyGVISRHKXWJRZIX-IIRCXYRXSA-N
MW487.52 g/mol
LogP7.36
Rot. Bonds4

About 4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 164585652) has the molecular formula C30H24F3NO2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID164585652
Molecular FormulaC30H24F3NO2
Molecular Weight487.52 g/mol
Exact Mass487.18
IUPAC Name4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([C@@H]3C[C@H]4CN[C@@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C30H24F3NO2/c31-30(32,33)24-8-5-18(6-9-24)21-7-10-25-22(13-21)14-23(29(35)36)15-26(25)19-1-3-20(4-2-19)27-11-17-12-28(27)34-16-17/h1-10,13-15,17,27-28,34H,11-12,16H2,(H,35,36)/t17-,27+,28-/m1/s1
InChIKeyGVISRHKXWJRZIX-IIRCXYRXSA-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

Analyze 4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 164585652) is 4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc([C@@H]3C[C@H]4CN[C@@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is GVISRHKXWJRZIX-IIRCXYRXSA-N. The full InChI is InChI=1S/C30H24F3NO2/c31-30(32,33)24-8-5-18(6-9-24)21-7-10-25-22(13-21)14-23(29(35)36)15-26(25)19-1-3-20(4-2-19)27-11-17-12-28(27)34-16-17/h1-10,13-15,17,27-28,34H,11-12,16H2,(H,35,36)/t17-,27+,28-/m1/s1.
What are the key properties of 4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-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-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 164585652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).