N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide

C13H9ClF3N3O3 — CID 177168108

IUPACN-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide
SMILESCC(=O)N(c1ccc(C(F)(F)F)c(Cl)n1)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C13H9ClF3N3O3/c1-6-5-10(22)20(12(6)23)19(7(2)21)9-4-3-8(11(14)18-9)13(15,16)17/h3-5H,1-2H3
InChIKeyNPJLGGDHHSPANC-UHFFFAOYSA-N
MW347.68 g/mol
LogP2.34
Rot. Bonds2

About N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide

N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide (PubChem CID 177168108) has the molecular formula C13H9ClF3N3O3 and a molecular weight of 347.68 g/mol. Its IUPAC name is N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide.

Molecular Properties

Compound NameN-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide
PubChem CID177168108
Molecular FormulaC13H9ClF3N3O3
Molecular Weight347.68 g/mol
Exact Mass347.03
IUPAC NameN-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide
SMILESCC(=O)N(c1ccc(C(F)(F)F)c(Cl)n1)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C13H9ClF3N3O3/c1-6-5-10(22)20(12(6)23)19(7(2)21)9-4-3-8(11(14)18-9)13(15,16)17/h3-5H,1-2H3
InChIKeyNPJLGGDHHSPANC-UHFFFAOYSA-N
XLogP2.34
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide?
The IUPAC name of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide (CID 177168108) is N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide.
What is the SMILES notation for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide?
The canonical SMILES for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide is CC(=O)N(c1ccc(C(F)(F)F)c(Cl)n1)N1C(=O)C=C(C)C1=O.
What is the InChIKey of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide?
The InChIKey is NPJLGGDHHSPANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O3/c1-6-5-10(22)20(12(6)23)19(7(2)21)9-4-3-8(11(14)18-9)13(15,16)17/h3-5H,1-2H3.
What are the key properties of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide?
N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide has a molecular weight of 347.68 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide is sourced from PubChem (CID 177168108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).