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

C28H34F3N3O2 — CID 58754797

IUPAC(5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@]3(CNC4CC4)CN2CC(=O)N3)cc(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N3O2/c1-19-12-21(14-23(13-19)28(29,30)31)20(2)36-18-27(22-6-4-3-5-7-22)11-10-26(16-32-24-8-9-24)17-34(27)15-25(35)33-26/h3-7,12-14,20,24,32H,8-11,15-18H2,1-2H3,(H,33,35)/t20-,26+,27-/m1/s1
InChIKeyCBJWWBJIUFNQPL-JAMKYWPSSA-N
MW501.59 g/mol
LogP4.70
Rot. Bonds8

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

(5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one (PubChem CID 58754797) has the molecular formula C28H34F3N3O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is (5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
PubChem CID58754797
Molecular FormulaC28H34F3N3O2
Molecular Weight501.59 g/mol
Exact Mass501.26
IUPAC Name(5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@]3(CNC4CC4)CN2CC(=O)N3)cc(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N3O2/c1-19-12-21(14-23(13-19)28(29,30)31)20(2)36-18-27(22-6-4-3-5-7-22)11-10-26(16-32-24-8-9-24)17-34(27)15-25(35)33-26/h3-7,12-14,20,24,32H,8-11,15-18H2,1-2H3,(H,33,35)/t20-,26+,27-/m1/s1
InChIKeyCBJWWBJIUFNQPL-JAMKYWPSSA-N
XLogP4.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one (CID 58754797) is (5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one is Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@]3(CNC4CC4)CN2CC(=O)N3)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
The InChIKey is CBJWWBJIUFNQPL-JAMKYWPSSA-N. The full InChI is InChI=1S/C28H34F3N3O2/c1-19-12-21(14-23(13-19)28(29,30)31)20(2)36-18-27(22-6-4-3-5-7-22)11-10-26(16-32-24-8-9-24)17-34(27)15-25(35)33-26/h3-7,12-14,20,24,32H,8-11,15-18H2,1-2H3,(H,33,35)/t20-,26+,27-/m1/s1.
What are the key properties of (5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
(5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one has a molecular weight of 501.59 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-5-[(cyclopropylamino)methyl]-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 58754797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).