5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one

C14H16BrF3N2O3 — CID 126815764

IUPAC5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one
SMILESO=C(Cn1cc(Br)ccc1=O)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C14H16BrF3N2O3/c15-10-2-3-11(21)20(8-10)9-12(22)19-6-1-4-13(23,5-7-19)14(16,17)18/h2-3,8,23H,1,4-7,9H2
InChIKeyFGVADNMGWDGVRE-UHFFFAOYSA-N
MW397.19 g/mol
LogP1.92
Rot. Bonds2

About 5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one

5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one (PubChem CID 126815764) has the molecular formula C14H16BrF3N2O3 and a molecular weight of 397.19 g/mol. Its IUPAC name is 5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one
PubChem CID126815764
Molecular FormulaC14H16BrF3N2O3
Molecular Weight397.19 g/mol
Exact Mass396.03
IUPAC Name5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one
SMILESO=C(Cn1cc(Br)ccc1=O)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C14H16BrF3N2O3/c15-10-2-3-11(21)20(8-10)9-12(22)19-6-1-4-13(23,5-7-19)14(16,17)18/h2-3,8,23H,1,4-7,9H2
InChIKeyFGVADNMGWDGVRE-UHFFFAOYSA-N
XLogP1.92
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
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1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030591
methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate
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5-bromo-1-(2-cyclopentyl-2-oxoethyl)pyridin-2-one
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2-(5-bromo-2-oxo-1-pyridinyl)-N-[1-(hydroxymethyl)cyclopropyl]acetamide
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1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one (CID 126815764) is 5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one is O=C(Cn1cc(Br)ccc1=O)N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one?
The InChIKey is FGVADNMGWDGVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O3/c15-10-2-3-11(21)20(8-10)9-12(22)19-6-1-4-13(23,5-7-19)14(16,17)18/h2-3,8,23H,1,4-7,9H2.
What are the key properties of 5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one?
5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one has a molecular weight of 397.19 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 126815764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).