N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide

C19H20F3N3O3 — CID 134356463

IUPACN-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide
SMILESNCCCCC(NC(=O)c1ccccn1)C(=O)COc1c(F)ccc(F)c1F
InChIInChI=1S/C19H20F3N3O3/c20-12-7-8-13(21)18(17(12)22)28-11-16(26)14(5-1-3-9-23)25-19(27)15-6-2-4-10-24-15/h2,4,6-8,10,14H,1,3,5,9,11,23H2,(H,25,27)
InChIKeyMOSGPRMYGBVECL-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.37
Rot. Bonds10

About N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide

N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide (PubChem CID 134356463) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide
PubChem CID134356463
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC NameN-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide
SMILESNCCCCC(NC(=O)c1ccccn1)C(=O)COc1c(F)ccc(F)c1F
InChIInChI=1S/C19H20F3N3O3/c20-12-7-8-13(21)18(17(12)22)28-11-16(26)14(5-1-3-9-23)25-19(27)15-6-2-4-10-24-15/h2,4,6-8,10,14H,1,3,5,9,11,23H2,(H,25,27)
InChIKeyMOSGPRMYGBVECL-UHFFFAOYSA-N
XLogP2.37
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide (CID 134356463) is N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide is NCCCCC(NC(=O)c1ccccn1)C(=O)COc1c(F)ccc(F)c1F.
What is the InChIKey of N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide?
The InChIKey is MOSGPRMYGBVECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-12-7-8-13(21)18(17(12)22)28-11-16(26)14(5-1-3-9-23)25-19(27)15-6-2-4-10-24-15/h2,4,6-8,10,14H,1,3,5,9,11,23H2,(H,25,27).
What are the key properties of N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide?
N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide has a molecular weight of 395.38 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134356463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).