N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C13H15ClF3N3O2S — CID 3997484

IUPACN-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H15ClF3N3O2S/c1-12(2,3)20-11(22)19-9(21)6-23-10-8(14)4-7(5-18-10)13(15,16)17/h4-5H,6H2,1-3H3,(H2,19,20,21,22)
InChIKeyVVKDFHVSOAHRIM-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.47
Rot. Bonds3

About N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 3997484) has the molecular formula C13H15ClF3N3O2S and a molecular weight of 369.80 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID3997484
Molecular FormulaC13H15ClF3N3O2S
Molecular Weight369.80 g/mol
Exact Mass369.05
IUPAC NameN-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H15ClF3N3O2S/c1-12(2,3)20-11(22)19-9(21)6-23-10-8(14)4-7(5-18-10)13(15,16)17/h4-5H,6H2,1-3H3,(H2,19,20,21,22)
InChIKeyVVKDFHVSOAHRIM-UHFFFAOYSA-N
XLogP3.47
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 3997484) is N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is CC(C)(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is VVKDFHVSOAHRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2S/c1-12(2,3)20-11(22)19-9(21)6-23-10-8(14)4-7(5-18-10)13(15,16)17/h4-5H,6H2,1-3H3,(H2,19,20,21,22).
What are the key properties of N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 369.80 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 3997484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).