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

C26H25F3N4O4 — CID 87084890

IUPACmethyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(NCCc2ccncc2)C(=O)N(CCc2ccncc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H25F3N4O4/c1-37-24(35)21-4-2-20(3-5-21)22(32-16-10-18-6-12-30-13-7-18)23(34)33(25(36)26(27,28)29)17-11-19-8-14-31-15-9-19/h2-9,12-15,22,32H,10-11,16-17H2,1H3
InChIKeyDYSGLNDKAJZUBI-UHFFFAOYSA-N
MW514.50 g/mol
LogP3.30
Rot. Bonds10

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

methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate (PubChem CID 87084890) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
PubChem CID87084890
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Namemethyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(NCCc2ccncc2)C(=O)N(CCc2ccncc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H25F3N4O4/c1-37-24(35)21-4-2-20(3-5-21)22(32-16-10-18-6-12-30-13-7-18)23(34)33(25(36)26(27,28)29)17-11-19-8-14-31-15-9-19/h2-9,12-15,22,32H,10-11,16-17H2,1H3
InChIKeyDYSGLNDKAJZUBI-UHFFFAOYSA-N
XLogP3.30
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
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 ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate (CID 87084890) is methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate is COC(=O)c1ccc(C(NCCc2ccncc2)C(=O)N(CCc2ccncc2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The InChIKey is DYSGLNDKAJZUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-37-24(35)21-4-2-20(3-5-21)22(32-16-10-18-6-12-30-13-7-18)23(34)33(25(36)26(27,28)29)17-11-19-8-14-31-15-9-19/h2-9,12-15,22,32H,10-11,16-17H2,1H3.
What are the key properties of methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-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 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate is sourced from PubChem (CID 87084890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).