Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium

C₂₅H₃₁F₃N₅O₄+ — CID 165119739

About Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium

Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium (PubChem CID 165119739) has the molecular formula C₂₅H₃₁F₃N₅O₄+ and a molecular weight of 522.55 g/mol. Its IUPAC name is dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium.

Molecular Properties

• Compound Name: Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium
• PubChem CID: 165119739
• Molecular Formula: C₂₅H₃₁F₃N₅O₄+
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.23
• IUPAC Name: dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium
• SMILES: CNC(=O)N1CCCC([N+](C(=O)NCc2cc(-c3cccc(OC(F)(F)F)c3)no2)(C2CC2)C2CC2)C1
• InChI: InChI=1S/C25H30F3N5O4/c1-29-23(34)32-11-3-5-19(15-32)33(17-7-8-17,18-9-10-18)24(35)30-14-21-13-22(31-37-21)16-4-2-6-20(12-16)36-25(26,27)28/h2,4,6,12-13,17-19H,3,5,7-11,14-15H2,1H3,(H-,29,30,34,35)/p+1
• InChIKey: KMQVCHYDAUOGGP-UHFFFAOYSA-O
• XLogP: 4.40
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium?

The IUPAC name of Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium (CID 165119739) is dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium.

What is the SMILES notation for Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium?

The canonical SMILES for Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium is CNC(=O)N1CCCC([N+](C(=O)NCc2cc(-c3cccc(OC(F)(F)F)c3)no2)(C2CC2)C2CC2)C1.

What is the InChIKey of Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium?

The InChIKey is KMQVCHYDAUOGGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30F3N5O4/c1-29-23(34)32-11-3-5-19(15-32)33(17-7-8-17,18-9-10-18)24(35)30-14-21-13-22(31-37-21)16-4-2-6-20(12-16)36-25(26,27)28/h2,4,6,12-13,17-19H,3,5,7-11,14-15H2,1H3,(H-,29,30,34,35)/p+1.

What are the key properties of Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium?

Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium has a molecular weight of 522.55 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Dicyclopropyl-[1-(methylcarbamoyl)piperidin-3-yl]-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methylcarbamoyl]azanium is sourced from PubChem (CID 165119739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165119739 — identifiers, structure, computed properties (public domain)

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