QOKULIRQDMUFGR-UHFFFAOYSA-N

C₁₈H₂₀F₃N₅O₃ — CID 66687037

About QOKULIRQDMUFGR-UHFFFAOYSA-N

QOKULIRQDMUFGR-UHFFFAOYSA-N (PubChem CID 66687037) has the molecular formula C₁₈H₂₀F₃N₅O₃ and a molecular weight of 411.38 g/mol. Its IUPAC name is N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: QOKULIRQDMUFGR-UHFFFAOYSA-N
• PubChem CID: 66687037
• Molecular Formula: C₁₈H₂₀F₃N₅O₃
• Molecular Weight: 411.38 g/mol
• Exact Mass: 411.15
• IUPAC Name: N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
• SMILES: O=C(NCCNC(=O)N1CCOCC1)c1cn(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N5O3/c19-18(20,21)15-14(12-26(24-15)13-4-2-1-3-5-13)16(27)22-6-7-23-17(28)25-8-10-29-11-9-25/h1-5,12H,6-11H2,(H,22,27)(H,23,28)
• InChIKey: QOKULIRQDMUFGR-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.38
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of QOKULIRQDMUFGR-UHFFFAOYSA-N?

The IUPAC name of QOKULIRQDMUFGR-UHFFFAOYSA-N (CID 66687037) is N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide.

What is the SMILES notation for QOKULIRQDMUFGR-UHFFFAOYSA-N?

The canonical SMILES for QOKULIRQDMUFGR-UHFFFAOYSA-N is O=C(NCCNC(=O)N1CCOCC1)c1cn(-c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of QOKULIRQDMUFGR-UHFFFAOYSA-N?

The InChIKey is QOKULIRQDMUFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c19-18(20,21)15-14(12-26(24-15)13-4-2-1-3-5-13)16(27)22-6-7-23-17(28)25-8-10-29-11-9-25/h1-5,12H,6-11H2,(H,22,27)(H,23,28).

What are the key properties of QOKULIRQDMUFGR-UHFFFAOYSA-N?

QOKULIRQDMUFGR-UHFFFAOYSA-N has a molecular weight of 411.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for QOKULIRQDMUFGR-UHFFFAOYSA-N is sourced from PubChem (CID 66687037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66687037 — identifiers, structure, computed properties (public domain)

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