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

C38H32F3NO3 — CID 175746760

About 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

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 (PubChem CID 175746760) has the molecular formula C38H32F3NO3 and a molecular weight of 607.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175746760
• Molecular Formula: C38H32F3NO3
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.23
• IUPAC Name: 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
• SMILES: O=C(O)c1cc(-c2ccc(C3(O)C[C@H]4CC[C@@H](C3)N4Cc3ccccc3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
• InChI: InChI=1S/C38H32F3NO3/c39-38(40,41)31-13-6-25(7-14-31)27-10-17-34-28(18-27)19-29(36(43)44)20-35(34)26-8-11-30(12-9-26)37(45)21-32-15-16-33(22-37)42(32)23-24-4-2-1-3-5-24/h1-14,17-20,32-33,45H,15-16,21-23H2,(H,43,44)/t32-,33+,37?
• InChIKey: XTZPHBRWSHQRAI-MBSVEICTSA-N
• XLogP: 8.91
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)c1cc(-c2ccc(C3(O)C[C@H]4CC[C@@H](C3)N4Cc3ccccc3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.

What is the InChIKey of 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?

The InChIKey is XTZPHBRWSHQRAI-MBSVEICTSA-N. The full InChI is InChI=1S/C38H32F3NO3/c39-38(40,41)31-13-6-25(7-14-31)27-10-17-34-28(18-27)19-29(36(43)44)20-35(34)26-8-11-30(12-9-26)37(45)21-32-15-16-33(22-37)42(32)23-24-4-2-1-3-5-24/h1-14,17-20,32-33,45H,15-16,21-23H2,(H,43,44)/t32-,33+,37?.

What are the key properties of 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?

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 has a molecular weight of 607.67 g/mol, XLogP of 8.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175746760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).