N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide

C14H16BrF3N2O3 — CID 153294979

IUPACN-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCn1cc(Br)c(OC2CCC(NC(=O)C(F)(F)F)CC2)cc1=O
InChIInChI=1S/C14H16BrF3N2O3/c1-20-7-10(15)11(6-12(20)21)23-9-4-2-8(3-5-9)19-13(22)14(16,17)18/h6-9H,2-5H2,1H3,(H,19,22)
InChIKeyHMXNCPQUQQFUAN-UHFFFAOYSA-N
MW397.19 g/mol
LogP2.52
Rot. Bonds3

About N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide

N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 153294979) has the molecular formula C14H16BrF3N2O3 and a molecular weight of 397.19 g/mol. Its IUPAC name is N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID153294979
Molecular FormulaC14H16BrF3N2O3
Molecular Weight397.19 g/mol
Exact Mass396.03
IUPAC NameN-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCn1cc(Br)c(OC2CCC(NC(=O)C(F)(F)F)CC2)cc1=O
InChIInChI=1S/C14H16BrF3N2O3/c1-20-7-10(15)11(6-12(20)21)23-9-4-2-8(3-5-9)19-13(22)14(16,17)18/h6-9H,2-5H2,1H3,(H,19,22)
InChIKeyHMXNCPQUQQFUAN-UHFFFAOYSA-N
XLogP2.52
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide (CID 153294979) is N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide is Cn1cc(Br)c(OC2CCC(NC(=O)C(F)(F)F)CC2)cc1=O.
What is the InChIKey of N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is HMXNCPQUQQFUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O3/c1-20-7-10(15)11(6-12(20)21)23-9-4-2-8(3-5-9)19-13(22)14(16,17)18/h6-9H,2-5H2,1H3,(H,19,22).
What are the key properties of N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide?
N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 397.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-bromo-1-methyl-2-oxo-4-pyridinyl)oxy]cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 153294979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).