(2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate

C24H30F6N2O6 — CID 140556881

IUPAC(2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCN(C)CCOc1ccc(C(=O)OC(=O)C(F)(F)F)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1C(C)(C)C
InChIInChI=1S/C24H30F6N2O6/c1-22(2,3)17-16(37-13-10-31(4)5)7-6-15(19(33)38-21(35)24(28,29)30)18(17)32(20(34)23(25,26)27)14-8-11-36-12-9-14/h6-7,14H,8-13H2,1-5H3
InChIKeyKABREEBBXGIKTM-UHFFFAOYSA-N
MW556.50 g/mol
LogP4.24
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate

(2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 140556881) has the molecular formula C24H30F6N2O6 and a molecular weight of 556.50 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID140556881
Molecular FormulaC24H30F6N2O6
Molecular Weight556.50 g/mol
Exact Mass556.20
IUPAC Name(2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCN(C)CCOc1ccc(C(=O)OC(=O)C(F)(F)F)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1C(C)(C)C
InChIInChI=1S/C24H30F6N2O6/c1-22(2,3)17-16(37-13-10-31(4)5)7-6-15(19(33)38-21(35)24(28,29)30)18(17)32(20(34)23(25,26)27)14-8-11-36-12-9-14/h6-7,14H,8-13H2,1-5H3
InChIKeyKABREEBBXGIKTM-UHFFFAOYSA-N
XLogP4.24
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 140556881) is (2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate is CN(C)CCOc1ccc(C(=O)OC(=O)C(F)(F)F)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1C(C)(C)C.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is KABREEBBXGIKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F6N2O6/c1-22(2,3)17-16(37-13-10-31(4)5)7-6-15(19(33)38-21(35)24(28,29)30)18(17)32(20(34)23(25,26)27)14-8-11-36-12-9-14/h6-7,14H,8-13H2,1-5H3.
What are the key properties of (2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
(2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 556.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-tert-butyl-4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 140556881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).