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

C22H18F3N3O6S — CID 5074576

IUPAC3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H18F3N3O6S/c1-32-15-5-3-14(4-6-15)26-20(29)8-9-35(30,31)21-27-16(11-19(28-21)22(23,24)25)13-2-7-17-18(10-13)34-12-33-17/h2-7,10-11H,8-9,12H2,1H3,(H,26,29)
InChIKeyGAAURUADLZVSEH-UHFFFAOYSA-N
MW509.46 g/mol
LogP3.70
Rot. Bonds7

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

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(4-methoxyphenyl)propanamide (PubChem CID 5074576) has the molecular formula C22H18F3N3O6S and a molecular weight of 509.46 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(4-methoxyphenyl)propanamide
PubChem CID5074576
Molecular FormulaC22H18F3N3O6S
Molecular Weight509.46 g/mol
Exact Mass509.09
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H18F3N3O6S/c1-32-15-5-3-14(4-6-15)26-20(29)8-9-35(30,31)21-27-16(11-19(28-21)22(23,24)25)13-2-7-17-18(10-13)34-12-33-17/h2-7,10-11H,8-9,12H2,1H3,(H,26,29)
InChIKeyGAAURUADLZVSEH-UHFFFAOYSA-N
XLogP3.70
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(4-methoxyphenyl)propanamide (CID 5074576) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-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]sulfonyl-N-(4-methoxyphenyl)propanamide?
The InChIKey is GAAURUADLZVSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O6S/c1-32-15-5-3-14(4-6-15)26-20(29)8-9-35(30,31)21-27-16(11-19(28-21)22(23,24)25)13-2-7-17-18(10-13)34-12-33-17/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]sulfonyl-N-(4-methoxyphenyl)propanamide?
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(4-methoxyphenyl)propanamide has a molecular weight of 509.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 5074576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).