SSTIWPLYYAMEQP-UHFFFAOYSA-N

C₃₀H₂₄F₃N₃O₅ — CID 66637894

About SSTIWPLYYAMEQP-UHFFFAOYSA-N

SSTIWPLYYAMEQP-UHFFFAOYSA-N (PubChem CID 66637894) has the molecular formula C₃₀H₂₄F₃N₃O₅ and a molecular weight of 563.53 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: SSTIWPLYYAMEQP-UHFFFAOYSA-N
• PubChem CID: 66637894
• Molecular Formula: C₃₀H₂₄F₃N₃O₅
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.17
• IUPAC Name: 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccccc2C(=O)NN=Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1OC
• InChI: InChI=1S/C30H24F3N3O5/c1-39-26-14-13-20(16-27(26)40-2)28(37)35-25-12-4-3-11-24(25)29(38)36-34-18-19-7-5-9-22(15-19)41-23-10-6-8-21(17-23)30(31,32)33/h3-18H,1-2H3,(H,35,37)(H,36,38)
• InChIKey: SSTIWPLYYAMEQP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of SSTIWPLYYAMEQP-UHFFFAOYSA-N (CID 66637894) is 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide.

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

The canonical SMILES for SSTIWPLYYAMEQP-UHFFFAOYSA-N is COc1ccc(C(=O)Nc2ccccc2C(=O)NN=Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1OC.

What is the InChIKey of SSTIWPLYYAMEQP-UHFFFAOYSA-N?

The InChIKey is SSTIWPLYYAMEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O5/c1-39-26-14-13-20(16-27(26)40-2)28(37)35-25-12-4-3-11-24(25)29(38)36-34-18-19-7-5-9-22(15-19)41-23-10-6-8-21(17-23)30(31,32)33/h3-18H,1-2H3,(H,35,37)(H,36,38).

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

SSTIWPLYYAMEQP-UHFFFAOYSA-N has a molecular weight of 563.53 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for SSTIWPLYYAMEQP-UHFFFAOYSA-N is sourced from PubChem (CID 66637894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66637894 — identifiers, structure, computed properties (public domain)

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