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

C24H22F3N3O8S — CID 5074727

IUPAC3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C24H22F3N3O8S/c1-34-18-9-14(10-19(35-2)22(18)36-3)28-21(31)6-7-39(32,33)23-29-15(11-20(30-23)24(25,26)27)13-4-5-16-17(8-13)38-12-37-16/h4-5,8-11H,6-7,12H2,1-3H3,(H,28,31)
InChIKeyKBJJFFURIOIYFN-UHFFFAOYSA-N
MW569.51 g/mol
LogP3.72
Rot. Bonds9

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

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 5074727) has the molecular formula C24H22F3N3O8S and a molecular weight of 569.51 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID5074727
Molecular FormulaC24H22F3N3O8S
Molecular Weight569.51 g/mol
Exact Mass569.11
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C24H22F3N3O8S/c1-34-18-9-14(10-19(35-2)22(18)36-3)28-21(31)6-7-39(32,33)23-29-15(11-20(30-23)24(25,26)27)13-4-5-16-17(8-13)38-12-37-16/h4-5,8-11H,6-7,12H2,1-3H3,(H,28,31)
InChIKeyKBJJFFURIOIYFN-UHFFFAOYSA-N
XLogP3.72
TPSA135.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide (CID 5074727) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc(OC)c1OC.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is KBJJFFURIOIYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O8S/c1-34-18-9-14(10-19(35-2)22(18)36-3)28-21(31)6-7-39(32,33)23-29-15(11-20(30-23)24(25,26)27)13-4-5-16-17(8-13)38-12-37-16/h4-5,8-11H,6-7,12H2,1-3H3,(H,28,31).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide?
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 569.51 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 5074727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).