methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate

C26H25F3N4O4 — CID 123539675

IUPACmethyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1cccc(C(C(=O)NCCc2ccncc2)N(CCc2cccnc2)C(=O)C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O4/c1-37-24(35)21-6-2-5-20(16-21)22(23(34)32-14-9-18-7-12-30-13-8-18)33(25(36)26(27,28)29)15-10-19-4-3-11-31-17-19/h2-8,11-13,16-17,22H,9-10,14-15H2,1H3,(H,32,34)
InChIKeyRPOOIDZNIWSINM-UHFFFAOYSA-N
MW514.50 g/mol
LogP3.30
Rot. Bonds10

About methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate

methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate (PubChem CID 123539675) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
PubChem CID123539675
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Namemethyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1cccc(C(C(=O)NCCc2ccncc2)N(CCc2cccnc2)C(=O)C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O4/c1-37-24(35)21-6-2-5-20(16-21)22(23(34)32-14-9-18-7-12-30-13-8-18)33(25(36)26(27,28)29)15-10-19-4-3-11-31-17-19/h2-8,11-13,16-17,22H,9-10,14-15H2,1H3,(H,32,34)
InChIKeyRPOOIDZNIWSINM-UHFFFAOYSA-N
XLogP3.30
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(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 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The IUPAC name of methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate (CID 123539675) is methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate is COC(=O)c1cccc(C(C(=O)NCCc2ccncc2)N(CCc2cccnc2)C(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The InChIKey is RPOOIDZNIWSINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-37-24(35)21-6-2-5-20(16-21)22(23(34)32-14-9-18-7-12-30-13-8-18)33(25(36)26(27,28)29)15-10-19-4-3-11-31-17-19/h2-8,11-13,16-17,22H,9-10,14-15H2,1H3,(H,32,34).
What are the key properties of methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate has a molecular weight of 514.50 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate is sourced from PubChem (CID 123539675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).