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

C24H26F4N2O2 — CID 173492911

IUPAC(5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H]2CN1CC(=O)N2)c1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F4N2O2/c1-16(18-9-17(12-25)10-20(11-18)24(26,27)28)32-15-23(19-5-3-2-4-6-19)8-7-21-13-30(23)14-22(31)29-21/h2-6,9-11,16,21H,7-8,12-15H2,1H3,(H,29,31)/t16-,21+,23-/m1/s1
InChIKeyGYVSMRCJSGMJGY-XORNHQRDSA-N
MW450.48 g/mol
LogP4.74
Rot. Bonds6

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

(5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one (PubChem CID 173492911) has the molecular formula C24H26F4N2O2 and a molecular weight of 450.48 g/mol. Its IUPAC name is (5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
PubChem CID173492911
Molecular FormulaC24H26F4N2O2
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name(5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H]2CN1CC(=O)N2)c1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F4N2O2/c1-16(18-9-17(12-25)10-20(11-18)24(26,27)28)32-15-23(19-5-3-2-4-6-19)8-7-21-13-30(23)14-22(31)29-21/h2-6,9-11,16,21H,7-8,12-15H2,1H3,(H,29,31)/t16-,21+,23-/m1/s1
InChIKeyGYVSMRCJSGMJGY-XORNHQRDSA-N
XLogP4.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one (CID 173492911) is (5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(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(CF)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
The InChIKey is GYVSMRCJSGMJGY-XORNHQRDSA-N. The full InChI is InChI=1S/C24H26F4N2O2/c1-16(18-9-17(12-25)10-20(11-18)24(26,27)28)32-15-23(19-5-3-2-4-6-19)8-7-21-13-30(23)14-22(31)29-21/h2-6,9-11,16,21H,7-8,12-15H2,1H3,(H,29,31)/t16-,21+,23-/m1/s1.
What are the key properties of (5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
(5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one has a molecular weight of 450.48 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 173492911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).