2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

C12H13ClF3N3O2S — CID 2484257

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3N3O2S/c1-6(2)18-11(21)19-9(20)5-22-10-8(13)3-7(4-17-10)12(14,15)16/h3-4,6H,5H2,1-2H3,(H2,18,19,20,21)
InChIKeyLKIAJFDALACJMG-UHFFFAOYSA-N
MW355.77 g/mol
LogP3.08
Rot. Bonds4

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 2484257) has the molecular formula C12H13ClF3N3O2S and a molecular weight of 355.77 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID2484257
Molecular FormulaC12H13ClF3N3O2S
Molecular Weight355.77 g/mol
Exact Mass355.04
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3N3O2S/c1-6(2)18-11(21)19-9(20)5-22-10-8(13)3-7(4-17-10)12(14,15)16/h3-4,6H,5H2,1-2H3,(H2,18,19,20,21)
InChIKeyLKIAJFDALACJMG-UHFFFAOYSA-N
XLogP3.08
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (CID 2484257) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is LKIAJFDALACJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O2S/c1-6(2)18-11(21)19-9(20)5-22-10-8(13)3-7(4-17-10)12(14,15)16/h3-4,6H,5H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 355.77 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 2484257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).