(2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol

C26H20F9NO3 — CID 127048897

About (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol (PubChem CID 127048897) has the molecular formula C26H20F9NO3 and a molecular weight of 565.43 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
• PubChem CID: 127048897
• Molecular Formula: C26H20F9NO3
• Molecular Weight: 565.43 g/mol
• Exact Mass: 565.13
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
• SMILES: O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2ccccc2)c2cc(OC(F)(F)F)ccc21)C(F)(F)F
• InChI: InChI=1S/C26H20F9NO3/c27-24(28,29)22(37)14-36-15-23(17-6-2-1-3-7-17,13-16-5-4-8-18(11-16)38-25(30,31)32)20-12-19(9-10-21(20)36)39-26(33,34)35/h1-12,22,37H,13-15H2/t22-,23?/m1/s1
• InChIKey: LZIJFQJCEGAHOK-WTQRLHSKSA-N
• XLogP: 6.76
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.43
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol (CID 127048897) is (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol is O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2ccccc2)c2cc(OC(F)(F)F)ccc21)C(F)(F)F.

What is the InChIKey of (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?

The InChIKey is LZIJFQJCEGAHOK-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H20F9NO3/c27-24(28,29)22(37)14-36-15-23(17-6-2-1-3-7-17,13-16-5-4-8-18(11-16)38-25(30,31)32)20-12-19(9-10-21(20)36)39-26(33,34)35/h1-12,22,37H,13-15H2/t22-,23?/m1/s1.

What are the key properties of (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?

(2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol has a molecular weight of 565.43 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[3-phenyl-5-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol is sourced from PubChem (CID 127048897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).