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

C19H26F3N3O4 — CID 87130189

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCN(C)CCN(C)c1ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1
InChIInChI=1S/C19H26F3N3O4/c1-23(2)8-9-24(3)14-4-5-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-6-10-29-11-7-13/h4-5,12-13H,6-11H2,1-3H3,(H,26,27)
InChIKeyNOCYTIOLAOVZBU-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.46
Rot. Bonds7

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

4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 87130189) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID87130189
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCN(C)CCN(C)c1ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1
InChIInChI=1S/C19H26F3N3O4/c1-23(2)8-9-24(3)14-4-5-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-6-10-29-11-7-13/h4-5,12-13H,6-11H2,1-3H3,(H,26,27)
InChIKeyNOCYTIOLAOVZBU-UHFFFAOYSA-N
XLogP2.46
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 87130189) is 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid is CN(C)CCN(C)c1ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is NOCYTIOLAOVZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4/c1-23(2)8-9-24(3)14-4-5-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-6-10-29-11-7-13/h4-5,12-13H,6-11H2,1-3H3,(H,26,27).
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 417.43 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 87130189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).