LYANLKWTRYYNDA-UHFFFAOYSA-N

C₃₅H₄₁ClF₃N₅O₅Si — CID 151020824

About LYANLKWTRYYNDA-UHFFFAOYSA-N

LYANLKWTRYYNDA-UHFFFAOYSA-N (PubChem CID 151020824) has the molecular formula C₃₅H₄₁ClF₃N₅O₅Si and a molecular weight of 732.28 g/mol. Its IUPAC name is 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: LYANLKWTRYYNDA-UHFFFAOYSA-N
• PubChem CID: 151020824
• Molecular Formula: C₃₅H₄₁ClF₃N₅O₅Si
• Molecular Weight: 732.28 g/mol
• Exact Mass: 731.25
• IUPAC Name: 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
• SMILES: COc1cc(NC(C(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)c2ccc(Cl)cc2OCCO[Si](C)(C)C(C)(C)C)cc(-n2cncn2)c1
• InChI: InChI=1S/C35H41ClF3N5O5Si/c1-34(2,3)50(6,7)49-13-12-48-30-15-23(36)8-9-27(30)32(42-24-16-25(18-26(17-24)46-4)44-21-40-20-41-44)33(45)43-11-10-22-14-31(47-5)28(19-29(22)43)35(37,38)39/h8-9,14-21,32,42H,10-13H2,1-7H3
• InChIKey: LYANLKWTRYYNDA-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 99.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.28
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of LYANLKWTRYYNDA-UHFFFAOYSA-N (CID 151020824) is 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.

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

The canonical SMILES for LYANLKWTRYYNDA-UHFFFAOYSA-N is COc1cc(NC(C(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)c2ccc(Cl)cc2OCCO[Si](C)(C)C(C)(C)C)cc(-n2cncn2)c1.

What is the InChIKey of LYANLKWTRYYNDA-UHFFFAOYSA-N?

The InChIKey is LYANLKWTRYYNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClF3N5O5Si/c1-34(2,3)50(6,7)49-13-12-48-30-15-23(36)8-9-27(30)32(42-24-16-25(18-26(17-24)46-4)44-21-40-20-41-44)33(45)43-11-10-22-14-31(47-5)28(19-29(22)43)35(37,38)39/h8-9,14-21,32,42H,10-13H2,1-7H3.

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

LYANLKWTRYYNDA-UHFFFAOYSA-N has a molecular weight of 732.28 g/mol, XLogP of 8.10, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for LYANLKWTRYYNDA-UHFFFAOYSA-N is sourced from PubChem (CID 151020824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151020824 — identifiers, structure, computed properties (public domain)

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