3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide

C23H20F3N3O4S — CID 1166175

IUPAC3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C23H20F3N3O4S/c1-31-16-5-2-14(3-6-16)12-27-21(30)8-9-34-22-28-17(11-20(29-22)23(24,25)26)15-4-7-18-19(10-15)33-13-32-18/h2-7,10-11H,8-9,12-13H2,1H3,(H,27,30)
InChIKeyZKSRKUOSGUBESH-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.70
Rot. Bonds8

About 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 1166175) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID1166175
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C23H20F3N3O4S/c1-31-16-5-2-14(3-6-16)12-27-21(30)8-9-34-22-28-17(11-20(29-22)23(24,25)26)15-4-7-18-19(10-15)33-13-32-18/h2-7,10-11H,8-9,12-13H2,1H3,(H,27,30)
InChIKeyZKSRKUOSGUBESH-UHFFFAOYSA-N
XLogP4.70
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 3148396
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide
CID 1166270
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 1166262
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one
CID 3148310
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 6972074
3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 162572057
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
CID 645050
N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 5018506
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 993314
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 126391565
3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 162572054

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide (CID 1166175) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is ZKSRKUOSGUBESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-31-16-5-2-14(3-6-16)12-27-21(30)8-9-34-22-28-17(11-20(29-22)23(24,25)26)15-4-7-18-19(10-15)33-13-32-18/h2-7,10-11H,8-9,12-13H2,1H3,(H,27,30).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 491.49 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 1166175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).