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

C21H27Cl2F3N2O3 — CID 58696252

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

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate (PubChem CID 58696252) has the molecular formula C21H27Cl2F3N2O3 and a molecular weight of 483.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate
• PubChem CID: 58696252
• Molecular Formula: C21H27Cl2F3N2O3
• Molecular Weight: 483.36 g/mol
• Exact Mass: 482.14
• IUPAC Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate
• SMILES: C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27Cl2F3N2O3/c1-7-10-20(14-8-9-15(22)16(23)11-14,28(6)18(30)31-19(2,3)4)13-27(5)17(29)12-21(24,25)26/h7-9,11H,1,10,12-13H2,2-6H3/t20-/m1/s1
• InChIKey: MGWZAJQHBSYPFA-HXUWFJFHSA-N
• XLogP: 6.04
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.36
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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]pent-4-en-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate (CID 58696252) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-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]pent-4-en-2-yl]-N-methylcarbamate?

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

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

The InChIKey is MGWZAJQHBSYPFA-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27Cl2F3N2O3/c1-7-10-20(14-8-9-15(22)16(23)11-14,28(6)18(30)31-19(2,3)4)13-27(5)17(29)12-21(24,25)26/h7-9,11H,1,10,12-13H2,2-6H3/t20-/m1/s1.

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

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 483.36 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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]pent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).