2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol

C26H28F7NO2 — CID 11713337

About 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol

2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol (PubChem CID 11713337) has the molecular formula C26H28F7NO2 and a molecular weight of 519.50 g/mol. Its IUPAC name is 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol
• PubChem CID: 11713337
• Molecular Formula: C26H28F7NO2
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol
• SMILES: C[C@@H](O[C@H]1CCC2CN(CCO)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H28F7NO2/c1-15(18-10-19(25(28,29)30)12-20(11-18)26(31,32)33)36-23-7-4-17-13-34(8-9-35)14-22(17)24(23)16-2-5-21(27)6-3-16/h2-3,5-6,10-12,15,17,22-24,35H,4,7-9,13-14H2,1H3/t15-,17?,22?,23+,24+/m1/s1
• InChIKey: RMURTBSDXJKGJY-AOBMTXRDSA-N
• XLogP: 6.43
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol?

The IUPAC name of 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol (CID 11713337) is 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol.

What is the SMILES notation for 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol?

The canonical SMILES for 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol is C[C@@H](O[C@H]1CCC2CN(CCO)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol?

The InChIKey is RMURTBSDXJKGJY-AOBMTXRDSA-N. The full InChI is InChI=1S/C26H28F7NO2/c1-15(18-10-19(25(28,29)30)12-20(11-18)26(31,32)33)36-23-7-4-17-13-34(8-9-35)14-22(17)24(23)16-2-5-21(27)6-3-16/h2-3,5-6,10-12,15,17,22-24,35H,4,7-9,13-14H2,1H3/t15-,17?,22?,23+,24+/m1/s1.

What are the key properties of 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol?

2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol has a molecular weight of 519.50 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol is sourced from PubChem (CID 11713337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).