4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide

C18H16F3N3O2S2 — CID 2237232

About 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide

4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 2237232) has the molecular formula C18H16F3N3O2S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide
• PubChem CID: 2237232
• Molecular Formula: C18H16F3N3O2S2
• Molecular Weight: 427.47 g/mol
• Exact Mass: 427.06
• IUPAC Name: 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide
• SMILES: O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1
• InChI: InChI=1S/C18H16F3N3O2S2/c19-18(20,21)15-10-13(14-5-1-7-26-14)23-17(24-15)28-9-3-6-16(25)22-11-12-4-2-8-27-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,25)
• InChIKey: PAFWWDCVAZBLNI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide?

The IUPAC name of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide (CID 2237232) is 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide.

What is the SMILES notation for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide?

The canonical SMILES for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide is O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1.

What is the InChIKey of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide?

The InChIKey is PAFWWDCVAZBLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S2/c19-18(20,21)15-10-13(14-5-1-7-26-14)23-17(24-15)28-9-3-6-16(25)22-11-12-4-2-8-27-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,25).

What are the key properties of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide?

4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 427.47 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 2237232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).