pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate

C21H23F3N2O3 — CID 102222991

IUPACpyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESO=C(CCCC(CCc1ccccc1)NC(=O)C(F)(F)F)OCc1ccccn1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)20(28)26-17(13-12-16-7-2-1-3-8-16)10-6-11-19(27)29-15-18-9-4-5-14-25-18/h1-5,7-9,14,17H,6,10-13,15H2,(H,26,28)
InChIKeyXHIWJSJXZANHNL-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.97
Rot. Bonds10

About pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate

pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate (PubChem CID 102222991) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate
PubChem CID102222991
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Namepyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESO=C(CCCC(CCc1ccccc1)NC(=O)C(F)(F)F)OCc1ccccn1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)20(28)26-17(13-12-16-7-2-1-3-8-16)10-6-11-19(27)29-15-18-9-4-5-14-25-18/h1-5,7-9,14,17H,6,10-13,15H2,(H,26,28)
InChIKeyXHIWJSJXZANHNL-UHFFFAOYSA-N
XLogP3.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The IUPAC name of pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate (CID 102222991) is pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate.
What is the SMILES notation for pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The canonical SMILES for pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate is O=C(CCCC(CCc1ccccc1)NC(=O)C(F)(F)F)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The InChIKey is XHIWJSJXZANHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c22-21(23,24)20(28)26-17(13-12-16-7-2-1-3-8-16)10-6-11-19(27)29-15-18-9-4-5-14-25-18/h1-5,7-9,14,17H,6,10-13,15H2,(H,26,28).
What are the key properties of pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate?
pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate has a molecular weight of 408.42 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 7-phenyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate is sourced from PubChem (CID 102222991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).