4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid

C18H23F3N2O5 — CID 87536627

IUPAC4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCN(C)CCOc1ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1
InChIInChI=1S/C18H23F3N2O5/c1-22(2)7-10-28-13-3-4-14(16(24)25)15(11-13)23(17(26)18(19,20)21)12-5-8-27-9-6-12/h3-4,11-12H,5-10H2,1-2H3,(H,24,25)
InChIKeyIGOSOAUWPHWMIS-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.40
Rot. Bonds7

About 4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid

4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 87536627) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID87536627
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Name4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCN(C)CCOc1ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1
InChIInChI=1S/C18H23F3N2O5/c1-22(2)7-10-28-13-3-4-14(16(24)25)15(11-13)23(17(26)18(19,20)21)12-5-8-27-9-6-12/h3-4,11-12H,5-10H2,1-2H3,(H,24,25)
InChIKeyIGOSOAUWPHWMIS-UHFFFAOYSA-N
XLogP2.40
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 87536627) is 4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid is CN(C)CCOc1ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is IGOSOAUWPHWMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5/c1-22(2)7-10-28-13-3-4-14(16(24)25)15(11-13)23(17(26)18(19,20)21)12-5-8-27-9-6-12/h3-4,11-12H,5-10H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 404.39 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 87536627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).