N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C22H18F3N3O5S — CID 1166106

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C22H18F3N3O5S/c1-30-15-5-3-12(7-17(15)31-2)14-9-19(22(23,24)25)28-21(27-14)34-10-20(29)26-13-4-6-16-18(8-13)33-11-32-16/h3-9H,10-11H2,1-2H3,(H,26,29)
InChIKeyXKRZMFYVKQHCQZ-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.64
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1166106) has the molecular formula C22H18F3N3O5S and a molecular weight of 493.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1166106
Molecular FormulaC22H18F3N3O5S
Molecular Weight493.46 g/mol
Exact Mass493.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C22H18F3N3O5S/c1-30-15-5-3-12(7-17(15)31-2)14-9-19(22(23,24)25)28-21(27-14)34-10-20(29)26-13-4-6-16-18(8-13)33-11-32-16/h3-9H,10-11H2,1-2H3,(H,26,29)
InChIKeyXKRZMFYVKQHCQZ-UHFFFAOYSA-N
XLogP4.64
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1166106) is N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is XKRZMFYVKQHCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5S/c1-30-15-5-3-12(7-17(15)31-2)14-9-19(22(23,24)25)28-21(27-14)34-10-20(29)26-13-4-6-16-18(8-13)33-11-32-16/h3-9H,10-11H2,1-2H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 493.46 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1166106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).