5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide

C28H32BF3N2O7 — CID 140814412

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide
SMILESCC1(C)OB(c2ccc(OC3[C@@H]4CO[C@H]3CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C4)c(C(N)=O)c2)OC1(C)C
InChIInChI=1S/C28H32BF3N2O7/c1-26(2)27(3,4)41-29(40-26)18-7-10-21(20(12-18)25(33)36)38-24-17-13-34(14-22(24)37-15-17)23(35)11-16-5-8-19(9-6-16)39-28(30,31)32/h5-10,12,17,22,24H,11,13-15H2,1-4H3,(H2,33,36)/t17-,22-,24?/m0/s1
InChIKeyUOGDCFIDHKJEAV-LDQFBORQSA-N
MW576.38 g/mol
LogP2.83
Rot. Bonds7

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide (PubChem CID 140814412) has the molecular formula C28H32BF3N2O7 and a molecular weight of 576.38 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide
PubChem CID140814412
Molecular FormulaC28H32BF3N2O7
Molecular Weight576.38 g/mol
Exact Mass576.23
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide
SMILESCC1(C)OB(c2ccc(OC3[C@@H]4CO[C@H]3CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C4)c(C(N)=O)c2)OC1(C)C
InChIInChI=1S/C28H32BF3N2O7/c1-26(2)27(3,4)41-29(40-26)18-7-10-21(20(12-18)25(33)36)38-24-17-13-34(14-22(24)37-15-17)23(35)11-16-5-8-19(9-6-16)39-28(30,31)32/h5-10,12,17,22,24H,11,13-15H2,1-4H3,(H2,33,36)/t17-,22-,24?/m0/s1
InChIKeyUOGDCFIDHKJEAV-LDQFBORQSA-N
XLogP2.83
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide (CID 140814412) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide is CC1(C)OB(c2ccc(OC3[C@@H]4CO[C@H]3CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C4)c(C(N)=O)c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide?
The InChIKey is UOGDCFIDHKJEAV-LDQFBORQSA-N. The full InChI is InChI=1S/C28H32BF3N2O7/c1-26(2)27(3,4)41-29(40-26)18-7-10-21(20(12-18)25(33)36)38-24-17-13-34(14-22(24)37-15-17)23(35)11-16-5-8-19(9-6-16)39-28(30,31)32/h5-10,12,17,22,24H,11,13-15H2,1-4H3,(H2,33,36)/t17-,22-,24?/m0/s1.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide has a molecular weight of 576.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[(1S,5S)-3-[2-[4-(trifluoromethoxy)phenyl]acetyl]-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide is sourced from PubChem (CID 140814412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).