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

C22H18F3N3O3S2 — CID 1166262

IUPAC3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIInChI=1S/C22H18F3N3O3S2/c1-32-18-5-3-2-4-14(18)26-20(29)8-9-33-21-27-15(11-19(28-21)22(23,24)25)13-6-7-16-17(10-13)31-12-30-16/h2-7,10-11H,8-9,12H2,1H3,(H,26,29)
InChIKeyUNHXDJXMJFJLAG-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.73
Rot. Bonds7

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

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 1166262) has the molecular formula C22H18F3N3O3S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide
PubChem CID1166262
Molecular FormulaC22H18F3N3O3S2
Molecular Weight493.53 g/mol
Exact Mass493.07
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIInChI=1S/C22H18F3N3O3S2/c1-32-18-5-3-2-4-14(18)26-20(29)8-9-33-21-27-15(11-19(28-21)22(23,24)25)13-6-7-16-17(10-13)31-12-30-16/h2-7,10-11H,8-9,12H2,1H3,(H,26,29)
InChIKeyUNHXDJXMJFJLAG-UHFFFAOYSA-N
XLogP5.73
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 1166175
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-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 6972074
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one
CID 3148310
N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164857
N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620
3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 51303066
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 6500810
N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164826
N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 5018506
N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 651896
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide
CID 1258561

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide (CID 1166262) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is UNHXDJXMJFJLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S2/c1-32-18-5-3-2-4-14(18)26-20(29)8-9-33-21-27-15(11-19(28-21)22(23,24)25)13-6-7-16-17(10-13)31-12-30-16/h2-7,10-11H,8-9,12H2,1H3,(H,26,29).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide?
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 493.53 g/mol, XLogP of 5.73, 7 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-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 1166262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).