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

C23H20F3N3O7S — CID 5074572

IUPAC3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C23H20F3N3O7S/c1-33-16-6-4-14(10-18(16)34-2)27-21(30)7-8-37(31,32)22-28-15(11-20(29-22)23(24,25)26)13-3-5-17-19(9-13)36-12-35-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,27,30)
InChIKeyIUGBFVNFFUUJPK-UHFFFAOYSA-N
MW539.49 g/mol
LogP3.71
Rot. Bonds8

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

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 5074572) has the molecular formula C23H20F3N3O7S and a molecular weight of 539.49 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID5074572
Molecular FormulaC23H20F3N3O7S
Molecular Weight539.49 g/mol
Exact Mass539.10
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C23H20F3N3O7S/c1-33-16-6-4-14(10-18(16)34-2)27-21(30)7-8-37(31,32)22-28-15(11-20(29-22)23(24,25)26)13-3-5-17-19(9-13)36-12-35-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,27,30)
InChIKeyIUGBFVNFFUUJPK-UHFFFAOYSA-N
XLogP3.71
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide (CID 5074572) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1OC.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is IUGBFVNFFUUJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O7S/c1-33-16-6-4-14(10-18(16)34-2)27-21(30)7-8-37(31,32)22-28-15(11-20(29-22)23(24,25)26)13-3-5-17-19(9-13)36-12-35-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,27,30).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide?
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 539.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 5074572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).