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

C19H20F3N3O3 — CID 134356484

IUPACN-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-3-carboxamide
SMILESNCCCCC(NC(=O)c1cccnc1)C(=O)COc1c(F)ccc(F)c1F
InChIInChI=1S/C19H20F3N3O3/c20-13-6-7-14(21)18(17(13)22)28-11-16(26)15(5-1-2-8-23)25-19(27)12-4-3-9-24-10-12/h3-4,6-7,9-10,15H,1-2,5,8,11,23H2,(H,25,27)
InChIKeyXKWDNMGWBAEXJS-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-3-carboxamide

N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-3-carboxamide (PubChem CID 134356484) 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-3-carboxamide.

Molecular Properties

Compound NameN-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-3-carboxamide
PubChem CID134356484
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-3-carboxamide
SMILESNCCCCC(NC(=O)c1cccnc1)C(=O)COc1c(F)ccc(F)c1F
InChIInChI=1S/C19H20F3N3O3/c20-13-6-7-14(21)18(17(13)22)28-11-16(26)15(5-1-2-8-23)25-19(27)12-4-3-9-24-10-12/h3-4,6-7,9-10,15H,1-2,5,8,11,23H2,(H,25,27)
InChIKeyXKWDNMGWBAEXJS-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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Related Compounds

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CID 10457387
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YM-244769
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VU0404251
CID 58368068
N-[3,3-Bis-(4-fluorophenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 44475365
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]cyclohexyl]-pyridine-3-carboxamide
CID 89463724
N-benzyl-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487805
2-ethoxy-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 1478065
2-ethoxy-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 2080643
2-ethoxy-N-(2-fluorophenyl)pyridine-3-carboxamide
CID 2096181
2-(4-propionylphenoxy)-N-(2-pyridin-2-ylethyl)acetamide
CID 2595155
N-(3-isopropoxyphenyl)-4-(trifluoromethyl)nicotinamide
CID 2726832

Frequently Asked Questions

What is the IUPAC name of N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-3-carboxamide (CID 134356484) is N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-3-carboxamide is NCCCCC(NC(=O)c1cccnc1)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-3-carboxamide?
The InChIKey is XKWDNMGWBAEXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-13-6-7-14(21)18(17(13)22)28-11-16(26)15(5-1-2-8-23)25-19(27)12-4-3-9-24-10-12/h3-4,6-7,9-10,15H,1-2,5,8,11,23H2,(H,25,27).
What are the key properties of N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-3-carboxamide?
N-[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]pyridine-3-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-3-carboxamide is sourced from PubChem (CID 134356484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).