(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one

C24H24F6N2O2 — CID 11641619

About (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one

(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one (PubChem CID 11641619) has the molecular formula C24H24F6N2O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one.

Molecular Properties

• Compound Name: (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
• PubChem CID: 11641619
• Molecular Formula: C24H24F6N2O2
• Molecular Weight: 486.46 g/mol
• Exact Mass: 486.17
• IUPAC Name: (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H]2CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H24F6N2O2/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)34-14-22(17-5-3-2-4-6-17)8-7-20-12-32(22)13-21(33)31-20/h2-6,9-11,15,20H,7-8,12-14H2,1H3,(H,31,33)/t15-,20-,22-/m1/s1
• InChIKey: NZPXKEFAWPKMFM-RBQRDFNRSA-N
• XLogP: 5.29
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?

The IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one (CID 11641619) is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one.

What is the SMILES notation for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?

The canonical SMILES for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H]2CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?

The InChIKey is NZPXKEFAWPKMFM-RBQRDFNRSA-N. The full InChI is InChI=1S/C24H24F6N2O2/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)34-14-22(17-5-3-2-4-6-17)8-7-20-12-32(22)13-21(33)31-20/h2-6,9-11,15,20H,7-8,12-14H2,1H3,(H,31,33)/t15-,20-,22-/m1/s1.

What are the key properties of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?

(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one has a molecular weight of 486.46 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 11641619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).