[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid

C21H27Cl2F3N2O3 — CID 69495984

About [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid

[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 69495984) has the molecular formula C21H27Cl2F3N2O3 and a molecular weight of 483.36 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

• Compound Name: [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
• PubChem CID: 69495984
• Molecular Formula: C21H27Cl2F3N2O3
• Molecular Weight: 483.36 g/mol
• Exact Mass: 482.14
• IUPAC Name: [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
• SMILES: C=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O
• InChI: InChI=1S/C21H27Cl2F3N2O3/c1-6-9-20(14-7-8-15(22)16(23)10-14,28(18(30)31)12-19(2,3)4)13-27(5)17(29)11-21(24,25)26/h6-8,10H,1,9,11-13H2,2-5H3,(H,30,31)
• InChIKey: ABNKNZQFSJDGOC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.36
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?

The IUPAC name of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid (CID 69495984) is [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid.

What is the SMILES notation for [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?

The canonical SMILES for [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid is C=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O.

What is the InChIKey of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?

The InChIKey is ABNKNZQFSJDGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2F3N2O3/c1-6-9-20(14-7-8-15(22)16(23)10-14,28(18(30)31)12-19(2,3)4)13-27(5)17(29)11-21(24,25)26/h6-8,10H,1,9,11-13H2,2-5H3,(H,30,31).

What are the key properties of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?

[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 483.36 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 69495984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).