methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate

C24H21F3N4O4 — CID 123605953

IUPACmethyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NCc2ccncc2)N(Cc2ccncc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N4O4/c1-35-22(33)19-4-2-18(3-5-19)20(21(32)30-14-16-6-10-28-11-7-16)31(23(34)24(25,26)27)15-17-8-12-29-13-9-17/h2-13,20H,14-15H2,1H3,(H,30,32)
InChIKeyXKJATSWRTVTOEU-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.21
Rot. Bonds8

About methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate

methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate (PubChem CID 123605953) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
PubChem CID123605953
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Namemethyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NCc2ccncc2)N(Cc2ccncc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N4O4/c1-35-22(33)19-4-2-18(3-5-19)20(21(32)30-14-16-6-10-28-11-7-16)31(23(34)24(25,26)27)15-17-8-12-29-13-9-17/h2-13,20H,14-15H2,1H3,(H,30,32)
InChIKeyXKJATSWRTVTOEU-UHFFFAOYSA-N
XLogP3.21
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate (CID 123605953) is methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate is COC(=O)c1ccc(C(C(=O)NCc2ccncc2)N(Cc2ccncc2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The InChIKey is XKJATSWRTVTOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c1-35-22(33)19-4-2-18(3-5-19)20(21(32)30-14-16-6-10-28-11-7-16)31(23(34)24(25,26)27)15-17-8-12-29-13-9-17/h2-13,20H,14-15H2,1H3,(H,30,32).
What are the key properties of methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate has a molecular weight of 486.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate is sourced from PubChem (CID 123605953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).