(2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol

C24H24F7NO2 — CID 25028923

IUPAC(2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol
SMILESOC[C@@H](O[C@H]1CC[C@@H]2CNC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F7NO2/c25-18-4-1-13(2-5-18)22-19-11-32-10-14(19)3-6-20(22)34-21(12-33)15-7-16(23(26,27)28)9-17(8-15)24(29,30)31/h1-2,4-5,7-9,14,19-22,32-33H,3,6,10-12H2/t14-,19-,20+,21-,22+/m1/s1
InChIKeyGOXDPQYCNYEELX-ZNJPAIRDSA-N
MW491.45 g/mol
LogP5.70
Rot. Bonds5

About (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol

(2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol (PubChem CID 25028923) has the molecular formula C24H24F7NO2 and a molecular weight of 491.45 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol
PubChem CID25028923
Molecular FormulaC24H24F7NO2
Molecular Weight491.45 g/mol
Exact Mass491.17
IUPAC Name(2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol
SMILESOC[C@@H](O[C@H]1CC[C@@H]2CNC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F7NO2/c25-18-4-1-13(2-5-18)22-19-11-32-10-14(19)3-6-20(22)34-21(12-33)15-7-16(23(26,27)28)9-17(8-15)24(29,30)31/h1-2,4-5,7-9,14,19-22,32-33H,3,6,10-12H2/t14-,19-,20+,21-,22+/m1/s1
InChIKeyGOXDPQYCNYEELX-ZNJPAIRDSA-N
XLogP5.70
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol (CID 25028923) is (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol is OC[C@@H](O[C@H]1CC[C@@H]2CNC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol?
The InChIKey is GOXDPQYCNYEELX-ZNJPAIRDSA-N. The full InChI is InChI=1S/C24H24F7NO2/c25-18-4-1-13(2-5-18)22-19-11-32-10-14(19)3-6-20(22)34-21(12-33)15-7-16(23(26,27)28)9-17(8-15)24(29,30)31/h1-2,4-5,7-9,14,19-22,32-33H,3,6,10-12H2/t14-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol?
(2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol has a molecular weight of 491.45 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 25028923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).