N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C14H8F5N3O3S — CID 18158518

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H8F5N3O3S/c15-13(16,17)10-3-4-20-12(22-10)26-6-11(23)21-7-1-2-8-9(5-7)25-14(18,19)24-8/h1-5H,6H2,(H,21,23)
InChIKeyZQTAYMNPQQUGSZ-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.55
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 18158518) has the molecular formula C14H8F5N3O3S and a molecular weight of 393.29 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID18158518
Molecular FormulaC14H8F5N3O3S
Molecular Weight393.29 g/mol
Exact Mass393.02
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H8F5N3O3S/c15-13(16,17)10-3-4-20-12(22-10)26-6-11(23)21-7-1-2-8-9(5-7)25-14(18,19)24-8/h1-5H,6H2,(H,21,23)
InChIKeyZQTAYMNPQQUGSZ-UHFFFAOYSA-N
XLogP3.55
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 18158518) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(C(F)(F)F)n1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is ZQTAYMNPQQUGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5N3O3S/c15-13(16,17)10-3-4-20-12(22-10)26-6-11(23)21-7-1-2-8-9(5-7)25-14(18,19)24-8/h1-5H,6H2,(H,21,23).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 393.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18158518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).