N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide

C13H9BrClF3N2O2S — CID 32777515

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESO=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H9BrClF3N2O2S/c14-10-2-1-8(23-10)4-19-11(21)6-20-5-7(13(16,17)18)3-9(15)12(20)22/h1-3,5H,4,6H2,(H,19,21)
InChIKeyXNQFFXJBGSRDJY-UHFFFAOYSA-N
MW429.65 g/mol
LogP3.66
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide

N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide (PubChem CID 32777515) has the molecular formula C13H9BrClF3N2O2S and a molecular weight of 429.65 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
PubChem CID32777515
Molecular FormulaC13H9BrClF3N2O2S
Molecular Weight429.65 g/mol
Exact Mass427.92
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESO=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H9BrClF3N2O2S/c14-10-2-1-8(23-10)4-19-11(21)6-20-5-7(13(16,17)18)3-9(15)12(20)22/h1-3,5H,4,6H2,(H,19,21)
InChIKeyXNQFFXJBGSRDJY-UHFFFAOYSA-N
XLogP3.66
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide (CID 32777515) is N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide is O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
The InChIKey is XNQFFXJBGSRDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF3N2O2S/c14-10-2-1-8(23-10)4-19-11(21)6-20-5-7(13(16,17)18)3-9(15)12(20)22/h1-3,5H,4,6H2,(H,19,21).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide has a molecular weight of 429.65 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide is sourced from PubChem (CID 32777515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).