N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide

C22H22BClF3N3O5 — CID 163757720

About N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide

N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide (PubChem CID 163757720) has the molecular formula C22H22BClF3N3O5 and a molecular weight of 511.69 g/mol. Its IUPAC name is N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide
• PubChem CID: 163757720
• Molecular Formula: C22H22BClF3N3O5
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.13
• IUPAC Name: N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1Cl)B1OC(=O)c2cc(N)ccc2O1
• InChI: InChI=1S/C22H22BClF3N3O5/c1-11(2)7-18(23-34-17-6-4-13(28)9-15(17)21(33)35-23)30-19(31)10-29-20(32)14-8-12(22(25,26)27)3-5-16(14)24/h3-6,8-9,11,18H,7,10,28H2,1-2H3,(H,29,32)(H,30,31)/t18-/m0/s1
• InChIKey: LVMZZAGEAPATKI-SFHVURJKSA-N
• XLogP: 3.48
• TPSA: 119.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide?

The IUPAC name of 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) is N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1Cl)B1OC(=O)c2cc(N)ccc2O1.

What is the InChIKey of N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide?

The InChIKey is LVMZZAGEAPATKI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22BClF3N3O5/c1-11(2)7-18(23-34-17-6-4-13(28)9-15(17)21(33)35-23)30-19(31)10-29-20(32)14-8-12(22(25,26)27)3-5-16(14)24/h3-6,8-9,11,18H,7,10,28H2,1-2H3,(H,29,32)(H,30,31)/t18-/m0/s1.

What are the key properties of N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide?

N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide has a molecular weight of 511.69 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163757720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).