1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione

C17H17F5N4O2 — CID 177168173

About 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione

1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione (PubChem CID 177168173) has the molecular formula C17H17F5N4O2 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
• PubChem CID: 177168173
• Molecular Formula: C17H17F5N4O2
• Molecular Weight: 404.34 g/mol
• Exact Mass: 404.13
• IUPAC Name: 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
• SMILES: CC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(N3CCC(F)(F)CC3)n2)C1=O
• InChI: InChI=1S/C17H17F5N4O2/c1-10-9-13(27)26(15(10)28)24(2)12-4-3-11(17(20,21)22)14(23-12)25-7-5-16(18,19)6-8-25/h3-4,9H,5-8H2,1-2H3
• InChIKey: ZOPYGUMEQJDTCB-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.34
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione?

The IUPAC name of 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione (CID 177168173) is 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione.

What is the SMILES notation for 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione?

The canonical SMILES for 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(N3CCC(F)(F)CC3)n2)C1=O.

What is the InChIKey of 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione?

The InChIKey is ZOPYGUMEQJDTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N4O2/c1-10-9-13(27)26(15(10)28)24(2)12-4-3-11(17(20,21)22)14(23-12)25-7-5-16(18,19)6-8-25/h3-4,9H,5-8H2,1-2H3.

What are the key properties of 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione?

1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione has a molecular weight of 404.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 177168173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).