N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide

C12H8ClF3N4OS — CID 798500

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8ClF3N4OS/c13-8-4-7(12(14,15)16)5-19-10(8)20-9(21)6-22-11-17-2-1-3-18-11/h1-5H,6H2,(H,19,20,21)
InChIKeyGGLXNGHOUAHGDH-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.27
Rot. Bonds4

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 798500) has the molecular formula C12H8ClF3N4OS and a molecular weight of 348.74 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID798500
Molecular FormulaC12H8ClF3N4OS
Molecular Weight348.74 g/mol
Exact Mass348.01
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8ClF3N4OS/c13-8-4-7(12(14,15)16)5-19-10(8)20-9(21)6-22-11-17-2-1-3-18-11/h1-5H,6H2,(H,19,20,21)
InChIKeyGGLXNGHOUAHGDH-UHFFFAOYSA-N
XLogP3.27
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide (CID 798500) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is GGLXNGHOUAHGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4OS/c13-8-4-7(12(14,15)16)5-19-10(8)20-9(21)6-22-11-17-2-1-3-18-11/h1-5H,6H2,(H,19,20,21).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 348.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 798500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).