(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C22H21F3N2O4 — CID 46229149

IUPAC(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C22H21F3N2O4/c23-22(24,25)13-26-19(28)17-18-20(29)27(12-15-9-5-2-6-10-15)16(21(30-17)31-18)11-14-7-3-1-4-8-14/h1-10,16-18,21H,11-13H2,(H,26,28)/t16-,17+,18+,21+/m0/s1
InChIKeyUBWNCTKBGOQLAA-XKGFGPFHSA-N
MW434.41 g/mol
LogP2.43
Rot. Bonds6

About (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229149) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229149
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C22H21F3N2O4/c23-22(24,25)13-26-19(28)17-18-20(29)27(12-15-9-5-2-6-10-15)16(21(30-17)31-18)11-14-7-3-1-4-8-14/h1-10,16-18,21H,11-13H2,(H,26,28)/t16-,17+,18+,21+/m0/s1
InChIKeyUBWNCTKBGOQLAA-XKGFGPFHSA-N
XLogP2.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229149) is (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is O=C(NCC(F)(F)F)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1.
What is the InChIKey of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is UBWNCTKBGOQLAA-XKGFGPFHSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c23-22(24,25)13-26-19(28)17-18-20(29)27(12-15-9-5-2-6-10-15)16(21(30-17)31-18)11-14-7-3-1-4-8-14/h1-10,16-18,21H,11-13H2,(H,26,28)/t16-,17+,18+,21+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 434.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).