N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide

C13H16F3N3O2 — CID 47492756

IUPACN-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)c[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)9-7-10(11(20)17-8-9)18-12(21)19-5-3-1-2-4-6-19/h7-8H,1-6H2,(H,17,20)(H,18,21)
InChIKeyVJQOQUVWNKPZHN-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.80
Rot. Bonds1

About N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide

N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide (PubChem CID 47492756) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide
PubChem CID47492756
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC NameN-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)c[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)9-7-10(11(20)17-8-9)18-12(21)19-5-3-1-2-4-6-19/h7-8H,1-6H2,(H,17,20)(H,18,21)
InChIKeyVJQOQUVWNKPZHN-UHFFFAOYSA-N
XLogP2.80
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide?
The IUPAC name of N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide (CID 47492756) is N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide?
The canonical SMILES for N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide is O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)N1CCCCCC1.
What is the InChIKey of N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide?
The InChIKey is VJQOQUVWNKPZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)9-7-10(11(20)17-8-9)18-12(21)19-5-3-1-2-4-6-19/h7-8H,1-6H2,(H,17,20)(H,18,21).
What are the key properties of N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide?
N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide has a molecular weight of 303.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]azepane-1-carboxamide is sourced from PubChem (CID 47492756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).