(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one

C29H25F6NO2 — CID 86586679

IUPAC(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one
SMILESO=C1C[C@@]2(c3ccccc3)[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C29H25F6NO2/c30-28(31,32)22-13-20(14-23(15-22)29(33,34)35)18-38-26-12-11-24-25(37)16-27(26,21-9-5-2-6-10-21)36(24)17-19-7-3-1-4-8-19/h1-10,13-15,24,26H,11-12,16-18H2/t24-,26+,27+/m0/s1
InChIKeyAJADWGZQYFXJLL-WYMJOSIYSA-N
MW533.51 g/mol
LogP7.14
Rot. Bonds6

About (1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one

(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one (PubChem CID 86586679) has the molecular formula C29H25F6NO2 and a molecular weight of 533.51 g/mol. Its IUPAC name is (1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one
PubChem CID86586679
Molecular FormulaC29H25F6NO2
Molecular Weight533.51 g/mol
Exact Mass533.18
IUPAC Name(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one
SMILESO=C1C[C@@]2(c3ccccc3)[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C29H25F6NO2/c30-28(31,32)22-13-20(14-23(15-22)29(33,34)35)18-38-26-12-11-24-25(37)16-27(26,21-9-5-2-6-10-21)36(24)17-19-7-3-1-4-8-19/h1-10,13-15,24,26H,11-12,16-18H2/t24-,26+,27+/m0/s1
InChIKeyAJADWGZQYFXJLL-WYMJOSIYSA-N
XLogP7.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one?
The IUPAC name of (1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one (CID 86586679) is (1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one.
What is the SMILES notation for (1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one?
The canonical SMILES for (1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one is O=C1C[C@@]2(c3ccccc3)[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@@H]1N2Cc1ccccc1.
What is the InChIKey of (1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one?
The InChIKey is AJADWGZQYFXJLL-WYMJOSIYSA-N. The full InChI is InChI=1S/C29H25F6NO2/c30-28(31,32)22-13-20(14-23(15-22)29(33,34)35)18-38-26-12-11-24-25(37)16-27(26,21-9-5-2-6-10-21)36(24)17-19-7-3-1-4-8-19/h1-10,13-15,24,26H,11-12,16-18H2/t24-,26+,27+/m0/s1.
What are the key properties of (1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one?
(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one has a molecular weight of 533.51 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 86586679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).