[4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid

C20H27Cl3F2N2O5 — CID 69496043

About [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid

[4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid (PubChem CID 69496043) has the molecular formula C20H27Cl3F2N2O5 and a molecular weight of 519.80 g/mol. Its IUPAC name is [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid
• PubChem CID: 69496043
• Molecular Formula: C20H27Cl3F2N2O5
• Molecular Weight: 519.80 g/mol
• Exact Mass: 518.10
• IUPAC Name: [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid
• SMILES: CN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C)C(=O)C(F)(F)Cl
• InChI: InChI=1S/C20H27Cl3F2N2O5/c1-18(2,3)15(26-17(31)32)19(8-12(29)9-28,10-27(4)16(30)20(23,24)25)11-5-6-13(21)14(22)7-11/h5-7,12,15,26,28-29H,8-10H2,1-4H3,(H,31,32)
• InChIKey: CSASOEWZFWNUOV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 110.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.80
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid?

The IUPAC name of [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid (CID 69496043) is [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid.

What is the SMILES notation for [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid?

The canonical SMILES for [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid is CN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C)C(=O)C(F)(F)Cl.

What is the InChIKey of [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid?

The InChIKey is CSASOEWZFWNUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl3F2N2O5/c1-18(2,3)15(26-17(31)32)19(8-12(29)9-28,10-27(4)16(30)20(23,24)25)11-5-6-13(21)14(22)7-11/h5-7,12,15,26,28-29H,8-10H2,1-4H3,(H,31,32).

What are the key properties of [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid?

[4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid has a molecular weight of 519.80 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid is sourced from PubChem (CID 69496043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).