[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid

C20H25Cl2F3N2O4 — CID 87858153

About [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid

[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid (PubChem CID 87858153) has the molecular formula C20H25Cl2F3N2O4 and a molecular weight of 485.33 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid
• PubChem CID: 87858153
• Molecular Formula: C20H25Cl2F3N2O4
• Molecular Weight: 485.33 g/mol
• Exact Mass: 484.11
• IUPAC Name: [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid
• SMILES: CN(CC(CC=O)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C)C(=O)CC(F)(F)F
• InChI: InChI=1S/C20H25Cl2F3N2O4/c1-18(2,3)16(26-17(30)31)19(7-8-28,12-5-6-13(21)14(22)9-12)11-27(4)15(29)10-20(23,24)25/h5-6,8-9,16,26H,7,10-11H2,1-4H3,(H,30,31)
• InChIKey: YWXNVCHSYFNRNC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.33
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid?

The IUPAC name of [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid (CID 87858153) is [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid.

What is the SMILES notation for [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid?

The canonical SMILES for [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid is CN(CC(CC=O)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C)C(=O)CC(F)(F)F.

What is the InChIKey of [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid?

The InChIKey is YWXNVCHSYFNRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2F3N2O4/c1-18(2,3)16(26-17(30)31)19(7-8-28,12-5-6-13(21)14(22)9-12)11-27(4)15(29)10-20(23,24)25/h5-6,8-9,16,26H,7,10-11H2,1-4H3,(H,30,31).

What are the key properties of [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid?

[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid has a molecular weight of 485.33 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid is sourced from PubChem (CID 87858153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).