tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate

C20H25Cl2F3N2O4 — CID 58696391

About tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 58696391) has the molecular formula C20H25Cl2F3N2O4 and a molecular weight of 485.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 58696391
• Molecular Formula: C20H25Cl2F3N2O4
• Molecular Weight: 485.33 g/mol
• Exact Mass: 484.11
• IUPAC Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CN(C[C@](CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)CC(F)(F)F
• InChI: InChI=1S/C20H25Cl2F3N2O4/c1-18(2,3)31-17(30)27(5)19(8-9-28,13-6-7-14(21)15(22)10-13)12-26(4)16(29)11-20(23,24)25/h6-7,9-10H,8,11-12H2,1-5H3/t19-/m1/s1
• InChIKey: OEHQPSIFJSPXIB-LJQANCHMSA-N
• XLogP: 5.06
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.33
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate (CID 58696391) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate is CN(C[C@](CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)CC(F)(F)F.

What is the InChIKey of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is OEHQPSIFJSPXIB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25Cl2F3N2O4/c1-18(2,3)31-17(30)27(5)19(8-9-28,13-6-7-14(21)15(22)10-13)12-26(4)16(29)11-20(23,24)25/h6-7,9-10H,8,11-12H2,1-5H3/t19-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 485.33 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).