(2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol

C26H20F9NO3 — CID 127048562

IUPAC(2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN1CC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cc(OC(F)(F)F)ccc21)C(F)(F)F
InChIInChI=1S/C26H20F9NO3/c27-24(28,29)22(37)14-36-15-23(13-16-5-2-1-3-6-16,17-7-4-8-18(11-17)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
InChIKeyHWAIBXDGGCLWIQ-WTQRLHSKSA-N
MW565.43 g/mol
LogP6.76
Rot. Bonds7

About (2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 127048562) has the molecular formula C26H20F9NO3 and a molecular weight of 565.43 g/mol. Its IUPAC name is (2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID127048562
Molecular FormulaC26H20F9NO3
Molecular Weight565.43 g/mol
Exact Mass565.13
IUPAC Name(2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN1CC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cc(OC(F)(F)F)ccc21)C(F)(F)F
InChIInChI=1S/C26H20F9NO3/c27-24(28,29)22(37)14-36-15-23(13-16-5-2-1-3-6-16,17-7-4-8-18(11-17)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
InChIKeyHWAIBXDGGCLWIQ-WTQRLHSKSA-N
XLogP6.76
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.43
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol (CID 127048562) is (2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol is O[C@H](CN1CC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cc(OC(F)(F)F)ccc21)C(F)(F)F.
What is the InChIKey of (2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is HWAIBXDGGCLWIQ-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H20F9NO3/c27-24(28,29)22(37)14-36-15-23(13-16-5-2-1-3-6-16,17-7-4-8-18(11-17)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)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-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)-3-[3-benzyl-5-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 127048562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).