tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate

C23H34F3N3O4 — CID 87130309

IUPACtert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCN(C)CCN(C)c1ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1
InChIInChI=1S/C23H34F3N3O4/c1-22(2,3)33-20(30)18-8-7-17(28(6)12-11-27(4)5)15-19(18)29(21(31)23(24,25)26)16-9-13-32-14-10-16/h7-8,15-16H,9-14H2,1-6H3
InChIKeyJOMWRGMZKUVPAP-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate

tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 87130309) has the molecular formula C23H34F3N3O4 and a molecular weight of 473.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID87130309
Molecular FormulaC23H34F3N3O4
Molecular Weight473.54 g/mol
Exact Mass473.25
IUPAC Nametert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCN(C)CCN(C)c1ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1
InChIInChI=1S/C23H34F3N3O4/c1-22(2,3)33-20(30)18-8-7-17(28(6)12-11-27(4)5)15-19(18)29(21(31)23(24,25)26)16-9-13-32-14-10-16/h7-8,15-16H,9-14H2,1-6H3
InChIKeyJOMWRGMZKUVPAP-UHFFFAOYSA-N
XLogP3.71
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 87130309) is tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate is CN(C)CCN(C)c1ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is JOMWRGMZKUVPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N3O4/c1-22(2,3)33-20(30)18-8-7-17(28(6)12-11-27(4)5)15-19(18)29(21(31)23(24,25)26)16-9-13-32-14-10-16/h7-8,15-16H,9-14H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 473.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 87130309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).