tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid

C20H27Cl3F2N2O5 — CID 69496044

About tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid

tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid (PubChem CID 69496044) has the molecular formula C20H27Cl3F2N2O5 and a molecular weight of 519.80 g/mol. Its IUPAC name is tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid
• PubChem CID: 69496044
• Molecular Formula: C20H27Cl3F2N2O5
• Molecular Weight: 519.80 g/mol
• Exact Mass: 518.10
• IUPAC Name: tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid
• SMILES: CN(CC(CC(O)CO)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)Cl
• InChI: InChI=1S/C20H27Cl3F2N2O5/c1-18(2,3)27(17(31)32)11-19(8-13(29)9-28,10-26(4)16(30)20(23,24)25)12-5-6-14(21)15(22)7-12/h5-7,13,28-29H,8-11H2,1-4H3,(H,31,32)
• InChIKey: NGFSRFLAHHSMKD-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• 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	4.04
H-Bond Donors ≤ 5	3
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 tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid?

The IUPAC name of tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid (CID 69496044) is tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid.

What is the SMILES notation for tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid?

The canonical SMILES for tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid is CN(CC(CC(O)CO)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)Cl.

What is the InChIKey of tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid?

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

What are the key properties of tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid?

tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid has a molecular weight of 519.80 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid is sourced from PubChem (CID 69496044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).