2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C23H23BBrF3N2O6 — CID 163475472

IUPAC2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc2c(c1)OB([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1Br)OC2=O
InChIInChI=1S/C23H23BBrF3N2O6/c1-12(2)8-19(24-35-18-10-14(34-3)5-6-15(18)22(33)36-24)30-20(31)11-29-21(32)16-9-13(23(26,27)28)4-7-17(16)25/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,29,32)(H,30,31)/t19-/m0/s1
InChIKeyCAADOFVJKPANRP-IBGZPJMESA-N
MW571.16 g/mol
LogP4.01
Rot. Bonds8

About 2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 163475472) has the molecular formula C23H23BBrF3N2O6 and a molecular weight of 571.16 g/mol. Its IUPAC name is 2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID163475472
Molecular FormulaC23H23BBrF3N2O6
Molecular Weight571.16 g/mol
Exact Mass570.08
IUPAC Name2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc2c(c1)OB([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1Br)OC2=O
InChIInChI=1S/C23H23BBrF3N2O6/c1-12(2)8-19(24-35-18-10-14(34-3)5-6-15(18)22(33)36-24)30-20(31)11-29-21(32)16-9-13(23(26,27)28)4-7-17(16)25/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,29,32)(H,30,31)/t19-/m0/s1
InChIKeyCAADOFVJKPANRP-IBGZPJMESA-N
XLogP4.01
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.16
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 153048772
5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 163774402
N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 163757720
2-bromo-5-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 27774139
2-[(1R)-1-[[2-[(2-bromo-5-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(carboxymethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 145402756
2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 145402645
N-[2-[[(1R)-1-[4,5-bis(ethenyl)-6-oxo-1,3,2-dioxaborinin-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-bromo-2-fluorobenzamide
CID 158795494
methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 103492494
2-bromo-5-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)benzamide
CID 83142426
2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide
CID 115742493
[(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid
CID 150543297
2,5-dichloro-N-[2-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759178

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 163475472) is 2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is COc1ccc2c(c1)OB([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1Br)OC2=O.
What is the InChIKey of 2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CAADOFVJKPANRP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23BBrF3N2O6/c1-12(2)8-19(24-35-18-10-14(34-3)5-6-15(18)22(33)36-24)30-20(31)11-29-21(32)16-9-13(23(26,27)28)4-7-17(16)25/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,29,32)(H,30,31)/t19-/m0/s1.
What are the key properties of 2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 571.16 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163475472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).