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

C21H20F3N3O6S2 — CID 4231520

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

3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 4231520) has the molecular formula C21H20F3N3O6S2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 4231520
• Molecular Formula: C21H20F3N3O6S2
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.07
• IUPAC Name: 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc(OC)c1OC
• InChI: InChI=1S/C21H20F3N3O6S2/c1-31-14-9-12(10-15(32-2)19(14)33-3)25-18(28)6-8-35(29,30)20-26-13(16-5-4-7-34-16)11-17(27-20)21(22,23)24/h4-5,7,9-11H,6,8H2,1-3H3,(H,25,28)
• InChIKey: QMRKZGZCEBLDHH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 116.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide?

The IUPAC name of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide (CID 4231520) is 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide.

What is the SMILES notation for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide?

The canonical SMILES for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc(OC)c1OC.

What is the InChIKey of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is QMRKZGZCEBLDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O6S2/c1-31-14-9-12(10-15(32-2)19(14)33-3)25-18(28)6-8-35(29,30)20-26-13(16-5-4-7-34-16)11-17(27-20)21(22,23)24/h4-5,7,9-11H,6,8H2,1-3H3,(H,25,28).

What are the key properties of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide?

3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 531.53 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 4231520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).