5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide

C21H27F3N4O2S — CID 42824945

About 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide

5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide (PubChem CID 42824945) has the molecular formula C21H27F3N4O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
• PubChem CID: 42824945
• Molecular Formula: C21H27F3N4O2S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.18
• IUPAC Name: 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
• SMILES: CC(C)CNC(=O)c1ccc(CSc2nc(N3CCCCC3C)cc(C(F)(F)F)n2)o1
• InChI: InChI=1S/C21H27F3N4O2S/c1-13(2)11-25-19(29)16-8-7-15(30-16)12-31-20-26-17(21(22,23)24)10-18(27-20)28-9-5-4-6-14(28)3/h7-8,10,13-14H,4-6,9,11-12H2,1-3H3,(H,25,29)
• InChIKey: JRGARQNKMBWTSW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?

The IUPAC name of 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide (CID 42824945) is 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide is CC(C)CNC(=O)c1ccc(CSc2nc(N3CCCCC3C)cc(C(F)(F)F)n2)o1.

What is the InChIKey of 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?

The InChIKey is JRGARQNKMBWTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2S/c1-13(2)11-25-19(29)16-8-7-15(30-16)12-31-20-26-17(21(22,23)24)10-18(27-20)28-9-5-4-6-14(28)3/h7-8,10,13-14H,4-6,9,11-12H2,1-3H3,(H,25,29).

What are the key properties of 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?

5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide is sourced from PubChem (CID 42824945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).