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

C24H24F7NO — CID 24993312

IUPAC(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESC[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/C24H24F7NO/c1-13(16-8-17(23(26,27)28)10-18(9-16)24(29,30)31)33-21-7-4-15-11-32-12-20(15)22(21)14-2-5-19(25)6-3-14/h2-3,5-6,8-10,13,15,20-22,32H,4,7,11-12H2,1H3/t13-,15-,20-,21+,22+/m1/s1
InChIKeyQXNYEDXGJIDWMZ-CNTXRXOVSA-N
MW475.45 g/mol
LogP6.72
Rot. Bonds4

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

(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (PubChem CID 24993312) has the molecular formula C24H24F7NO and a molecular weight of 475.45 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.

Molecular Properties

Compound Name(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
PubChem CID24993312
Molecular FormulaC24H24F7NO
Molecular Weight475.45 g/mol
Exact Mass475.17
IUPAC Name(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESC[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/C24H24F7NO/c1-13(16-8-17(23(26,27)28)10-18(9-16)24(29,30)31)33-21-7-4-15-11-32-12-20(15)22(21)14-2-5-19(25)6-3-14/h2-3,5-6,8-10,13,15,20-22,32H,4,7,11-12H2,1H3/t13-,15-,20-,21+,22+/m1/s1
InChIKeyQXNYEDXGJIDWMZ-CNTXRXOVSA-N
XLogP6.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The IUPAC name of (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (CID 24993312) is (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.
What is the SMILES notation for (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The canonical SMILES for (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is C[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 (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The InChIKey is QXNYEDXGJIDWMZ-CNTXRXOVSA-N. The full InChI is InChI=1S/C24H24F7NO/c1-13(16-8-17(23(26,27)28)10-18(9-16)24(29,30)31)33-21-7-4-15-11-32-12-20(15)22(21)14-2-5-19(25)6-3-14/h2-3,5-6,8-10,13,15,20-22,32H,4,7,11-12H2,1H3/t13-,15-,20-,21+,22+/m1/s1.
What are the key properties of (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole has a molecular weight of 475.45 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is sourced from PubChem (CID 24993312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).