pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate

C17H23F3N2O3 — CID 102222993

IUPACpyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate
SMILESCC(C)C(CCCCC(=O)OCc1ccccn1)NC(=O)C(F)(F)F
InChIInChI=1S/C17H23F3N2O3/c1-12(2)14(22-16(24)17(18,19)20)8-3-4-9-15(23)25-11-13-7-5-6-10-21-13/h5-7,10,12,14H,3-4,8-9,11H2,1-2H3,(H,22,24)
InChIKeyBQZHPVJSHXGIPX-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.39
Rot. Bonds9

About pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate

pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate (PubChem CID 102222993) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate
PubChem CID102222993
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Namepyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate
SMILESCC(C)C(CCCCC(=O)OCc1ccccn1)NC(=O)C(F)(F)F
InChIInChI=1S/C17H23F3N2O3/c1-12(2)14(22-16(24)17(18,19)20)8-3-4-9-15(23)25-11-13-7-5-6-10-21-13/h5-7,10,12,14H,3-4,8-9,11H2,1-2H3,(H,22,24)
InChIKeyBQZHPVJSHXGIPX-UHFFFAOYSA-N
XLogP3.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate?
The IUPAC name of pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate (CID 102222993) is pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate.
What is the SMILES notation for pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate?
The canonical SMILES for pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate is CC(C)C(CCCCC(=O)OCc1ccccn1)NC(=O)C(F)(F)F.
What is the InChIKey of pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate?
The InChIKey is BQZHPVJSHXGIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-12(2)14(22-16(24)17(18,19)20)8-3-4-9-15(23)25-11-13-7-5-6-10-21-13/h5-7,10,12,14H,3-4,8-9,11H2,1-2H3,(H,22,24).
What are the key properties of pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate?
pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate has a molecular weight of 360.38 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 7-methyl-6-[(2,2,2-trifluoroacetyl)amino]octanoate is sourced from PubChem (CID 102222993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).