OHUYLJQUEWJALY-UHFFFAOYSA-N

C₂₁H₁₇F₆N₃O₂ — CID 151327855

About OHUYLJQUEWJALY-UHFFFAOYSA-N

OHUYLJQUEWJALY-UHFFFAOYSA-N (PubChem CID 151327855) has the molecular formula C₂₁H₁₇F₆N₃O₂ and a molecular weight of 457.37 g/mol. Its IUPAC name is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: OHUYLJQUEWJALY-UHFFFAOYSA-N
• PubChem CID: 151327855
• Molecular Formula: C₂₁H₁₇F₆N₃O₂
• Molecular Weight: 457.37 g/mol
• Exact Mass: 457.12
• IUPAC Name: N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
• SMILES: Cc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)C=Cc1ccco1
• InChI: InChI=1S/C21H17F6N3O2/c1-12-18(28-19(31)8-6-15-4-3-9-32-15)11-30(29-12)13(2)16-7-5-14(20(22,23)24)10-17(16)21(25,26)27/h3-11,13H,1-2H3,(H,28,31)
• InChIKey: OHUYLJQUEWJALY-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.37
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of OHUYLJQUEWJALY-UHFFFAOYSA-N (CID 151327855) is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

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

The canonical SMILES for OHUYLJQUEWJALY-UHFFFAOYSA-N is Cc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)C=Cc1ccco1.

What is the InChIKey of OHUYLJQUEWJALY-UHFFFAOYSA-N?

The InChIKey is OHUYLJQUEWJALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O2/c1-12-18(28-19(31)8-6-15-4-3-9-32-15)11-30(29-12)13(2)16-7-5-14(20(22,23)24)10-17(16)21(25,26)27/h3-11,13H,1-2H3,(H,28,31).

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

OHUYLJQUEWJALY-UHFFFAOYSA-N has a molecular weight of 457.37 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for OHUYLJQUEWJALY-UHFFFAOYSA-N is sourced from PubChem (CID 151327855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151327855 — identifiers, structure, computed properties (public domain)

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