PPIYKLIPOUFSDM-UHFFFAOYSA-N

C₁₈H₁₁F₆N₃O — CID 151495605

About PPIYKLIPOUFSDM-UHFFFAOYSA-N

PPIYKLIPOUFSDM-UHFFFAOYSA-N (PubChem CID 151495605) has the molecular formula C₁₈H₁₁F₆N₃O and a molecular weight of 399.29 g/mol. Its IUPAC name is N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: PPIYKLIPOUFSDM-UHFFFAOYSA-N
• PubChem CID: 151495605
• Molecular Formula: C₁₈H₁₁F₆N₃O
• Molecular Weight: 399.29 g/mol
• Exact Mass: 399.08
• IUPAC Name: N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
• SMILES: Cn1ncc(C(=O)N(c2ccccc2-c2cc(F)c(F)c(F)c2)C(F)F)c1F
• InChI: InChI=1S/C18H11F6N3O/c1-26-16(22)11(8-25-26)17(28)27(18(23)24)14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,18H,1H3
• InChIKey: PPIYKLIPOUFSDM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.29
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of PPIYKLIPOUFSDM-UHFFFAOYSA-N (CID 151495605) is N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide.

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

The canonical SMILES for PPIYKLIPOUFSDM-UHFFFAOYSA-N is Cn1ncc(C(=O)N(c2ccccc2-c2cc(F)c(F)c(F)c2)C(F)F)c1F.

What is the InChIKey of PPIYKLIPOUFSDM-UHFFFAOYSA-N?

The InChIKey is PPIYKLIPOUFSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O/c1-26-16(22)11(8-25-26)17(28)27(18(23)24)14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,18H,1H3.

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

PPIYKLIPOUFSDM-UHFFFAOYSA-N has a molecular weight of 399.29 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for PPIYKLIPOUFSDM-UHFFFAOYSA-N is sourced from PubChem (CID 151495605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151495605 — identifiers, structure, computed properties (public domain)

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