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

C26H28F6N2O2 — CID 143245533

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

[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol (PubChem CID 143245533) has the molecular formula C26H28F6N2O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is [(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol.

Molecular Properties

• Compound Name: [(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol
• PubChem CID: 143245533
• Molecular Formula: C26H28F6N2O2
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.21
• IUPAC Name: [(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol
• SMILES: C=C1CN2C[C@@](CO)(CC[C@@]2(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)N1
• InChI: InChI=1S/C26H28F6N2O2/c1-17-13-34-14-23(15-35,33-17)8-9-24(34,20-6-4-3-5-7-20)16-36-18(2)19-10-21(25(27,28)29)12-22(11-19)26(30,31)32/h3-7,10-12,18,33,35H,1,8-9,13-16H2,2H3/t18-,23-,24-/m1/s1
• InChIKey: YHRQXMOHOVXTID-DQMJNTIXSA-N
• XLogP: 5.64
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol (CID 143245533) is [(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol.

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

The canonical SMILES for [(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol is C=C1CN2C[C@@](CO)(CC[C@@]2(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)N1.

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

The InChIKey is YHRQXMOHOVXTID-DQMJNTIXSA-N. The full InChI is InChI=1S/C26H28F6N2O2/c1-17-13-34-14-23(15-35,33-17)8-9-24(34,20-6-4-3-5-7-20)16-36-18(2)19-10-21(25(27,28)29)12-22(11-19)26(30,31)32/h3-7,10-12,18,33,35H,1,8-9,13-16H2,2H3/t18-,23-,24-/m1/s1.

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

[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol has a molecular weight of 514.51 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol is sourced from PubChem (CID 143245533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).