3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide

C19H13F6N3O4S2 — CID 4231518

About 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide

3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 4231518) has the molecular formula C19H13F6N3O4S2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide
• PubChem CID: 4231518
• Molecular Formula: C19H13F6N3O4S2
• Molecular Weight: 525.45 g/mol
• Exact Mass: 525.03
• IUPAC Name: 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide
• SMILES: O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C19H13F6N3O4S2/c20-18(21,22)15-10-13(14-2-1-8-33-14)27-17(28-15)34(30,31)9-7-16(29)26-11-3-5-12(6-4-11)32-19(23,24)25/h1-6,8,10H,7,9H2,(H,26,29)
• InChIKey: HGZSAKRVCSECEJ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 4231518) is 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide.

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

The canonical SMILES for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide is O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(OC(F)(F)F)cc1.

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

The InChIKey is HGZSAKRVCSECEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O4S2/c20-18(21,22)15-10-13(14-2-1-8-33-14)27-17(28-15)34(30,31)9-7-16(29)26-11-3-5-12(6-4-11)32-19(23,24)25/h1-6,8,10H,7,9H2,(H,26,29).

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

3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 525.45 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 4231518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).