pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate

C16H21F3N2O3 — CID 102222989

IUPACpyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESCC(C)C(CCCC(=O)OCc1ccccn1)NC(=O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-11(2)13(21-15(23)16(17,18)19)7-5-8-14(22)24-10-12-6-3-4-9-20-12/h3-4,6,9,11,13H,5,7-8,10H2,1-2H3,(H,21,23)
InChIKeyPGERECBXCIWTAB-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.00
Rot. Bonds8

About pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate

pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate (PubChem CID 102222989) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate
PubChem CID102222989
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Namepyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESCC(C)C(CCCC(=O)OCc1ccccn1)NC(=O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-11(2)13(21-15(23)16(17,18)19)7-5-8-14(22)24-10-12-6-3-4-9-20-12/h3-4,6,9,11,13H,5,7-8,10H2,1-2H3,(H,21,23)
InChIKeyPGERECBXCIWTAB-UHFFFAOYSA-N
XLogP3.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The IUPAC name of pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate (CID 102222989) is pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate.
What is the SMILES notation for pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The canonical SMILES for pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate is CC(C)C(CCCC(=O)OCc1ccccn1)NC(=O)C(F)(F)F.
What is the InChIKey of pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The InChIKey is PGERECBXCIWTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-11(2)13(21-15(23)16(17,18)19)7-5-8-14(22)24-10-12-6-3-4-9-20-12/h3-4,6,9,11,13H,5,7-8,10H2,1-2H3,(H,21,23).
What are the key properties of pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate?
pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate has a molecular weight of 346.35 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 6-methyl-5-[(2,2,2-trifluoroacetyl)amino]heptanoate is sourced from PubChem (CID 102222989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).