N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate

C32H44F3N3O5 — CID 175912871

About N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate

N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate (PubChem CID 175912871) has the molecular formula C32H44F3N3O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate.

Molecular Properties

• Compound Name: N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate
• PubChem CID: 175912871
• Molecular Formula: C32H44F3N3O5
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.32
• IUPAC Name: N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate
• SMILES: Cc1ccccc1CN(C(=O)C(=O)OCC(F)(F)F)[C@@H](C)C(C)C.Cc1ccccc1CN(C(=O)C(N)=O)[C@@H](C)C(C)C
• InChI: InChI=1S/C17H22F3NO3.C15H22N2O2/c1-11(2)13(4)21(9-14-8-6-5-7-12(14)3)15(22)16(23)24-10-17(18,19)20;1-10(2)12(4)17(15(19)14(16)18)9-13-8-6-5-7-11(13)3/h5-8,11,13H,9-10H2,1-4H3;5-8,10,12H,9H2,1-4H3,(H2,16,18)/t13-;12-/m00/s1
• InChIKey: RYZRFVPPPNJANP-IMECTCCJSA-N
• XLogP: 5.33
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate?

The IUPAC name of N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate (CID 175912871) is N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate.

What is the SMILES notation for N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate?

The canonical SMILES for N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate is Cc1ccccc1CN(C(=O)C(=O)OCC(F)(F)F)[C@@H](C)C(C)C.Cc1ccccc1CN(C(=O)C(N)=O)[C@@H](C)C(C)C.

What is the InChIKey of N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate?

The InChIKey is RYZRFVPPPNJANP-IMECTCCJSA-N. The full InChI is InChI=1S/C17H22F3NO3.C15H22N2O2/c1-11(2)13(4)21(9-14-8-6-5-7-12(14)3)15(22)16(23)24-10-17(18,19)20;1-10(2)12(4)17(15(19)14(16)18)9-13-8-6-5-7-11(13)3/h5-8,11,13H,9-10H2,1-4H3;5-8,10,12H,9H2,1-4H3,(H2,16,18)/t13-;12-/m00/s1.

What are the key properties of N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate?

N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate has a molecular weight of 607.71 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate is sourced from PubChem (CID 175912871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).