2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol

C32H34F3NO3 — CID 159172635

About 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol

2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol (PubChem CID 159172635) has the molecular formula C32H34F3NO3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol
• PubChem CID: 159172635
• Molecular Formula: C32H34F3NO3
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.25
• IUPAC Name: 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol
• SMILES: C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCc3ccc(OCCO)cc3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C32H34F3NO3/c1-20-14-26-25-7-5-4-6-22(25)15-27(26)31(36(20)19-32(2,3)35)30-28(33)16-24(17-29(30)34)39-18-21-8-10-23(11-9-21)38-13-12-37/h4-11,16-17,20,31,37H,12-15,18-19H2,1-3H3/t20-,31+/m1/s1
• InChIKey: KLWPTSGFOIJLGS-QJWGWKRISA-N
• XLogP: 6.81
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol?

The IUPAC name of 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol (CID 159172635) is 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol.

What is the SMILES notation for 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol?

The canonical SMILES for 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCc3ccc(OCCO)cc3)cc2F)N1CC(C)(C)F.

What is the InChIKey of 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol?

The InChIKey is KLWPTSGFOIJLGS-QJWGWKRISA-N. The full InChI is InChI=1S/C32H34F3NO3/c1-20-14-26-25-7-5-4-6-22(25)15-27(26)31(36(20)19-32(2,3)35)30-28(33)16-24(17-29(30)34)39-18-21-8-10-23(11-9-21)38-13-12-37/h4-11,16-17,20,31,37H,12-15,18-19H2,1-3H3/t20-,31+/m1/s1.

What are the key properties of 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol?

2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol has a molecular weight of 537.62 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol is sourced from PubChem (CID 159172635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).