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

C29H26F8N2O2 — CID 118014524

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

(2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 118014524) has the molecular formula C29H26F8N2O2 and a molecular weight of 586.52 g/mol. Its IUPAC name is (2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 118014524
• Molecular Formula: C29H26F8N2O2
• Molecular Weight: 586.52 g/mol
• Exact Mass: 586.19
• IUPAC Name: (2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: O[C@H](CN1CC(Cc2cccc(N3CCC(F)(F)C3)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
• InChI: InChI=1S/C29H26F8N2O2/c30-27(31)11-12-38(18-27)21-7-3-5-19(13-21)15-26(20-6-4-8-22(14-20)41-29(35,36)37)17-39(16-25(40)28(32,33)34)24-10-2-1-9-23(24)26/h1-10,13-14,25,40H,11-12,15-18H2/t25-,26?/m1/s1
• InChIKey: KNBGTGDCBQUFJE-DCWQJPKNSA-N
• XLogP: 6.70
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol (CID 118014524) is (2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol.

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

The canonical SMILES for (2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol is O[C@H](CN1CC(Cc2cccc(N3CCC(F)(F)C3)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F.

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

The InChIKey is KNBGTGDCBQUFJE-DCWQJPKNSA-N. The full InChI is InChI=1S/C29H26F8N2O2/c30-27(31)11-12-38(18-27)21-7-3-5-19(13-21)15-26(20-6-4-8-22(14-20)41-29(35,36)37)17-39(16-25(40)28(32,33)34)24-10-2-1-9-23(24)26/h1-10,13-14,25,40H,11-12,15-18H2/t25-,26?/m1/s1.

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

(2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 586.52 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 118014524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).