[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid

C20H27Cl2F3N2O5 — CID 87858187

IUPAC[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid
SMILESCN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C20H27Cl2F3N2O5/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)
InChIKeyISDNBWNOEAEYKA-UHFFFAOYSA-N
MW503.35 g/mol
LogP3.68
Rot. Bonds8

About [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid

[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid (PubChem CID 87858187) has the molecular formula C20H27Cl2F3N2O5 and a molecular weight of 503.35 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid
PubChem CID87858187
Molecular FormulaC20H27Cl2F3N2O5
Molecular Weight503.35 g/mol
Exact Mass502.12
IUPAC Name[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid
SMILESCN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C20H27Cl2F3N2O5/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)
InChIKeyISDNBWNOEAEYKA-UHFFFAOYSA-N
XLogP3.68
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid?
The IUPAC name of [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid (CID 87858187) is [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid.
What is the SMILES notation for [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid?
The canonical SMILES for [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-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)F.
What is the InChIKey of [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid?
The InChIKey is ISDNBWNOEAEYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2F3N2O5/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-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid?
[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid has a molecular weight of 503.35 g/mol, XLogP of 3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid is sourced from PubChem (CID 87858187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).