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

C26H26F7NO2 — CID 24993955

IUPAC1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C26H26F7NO2/c1-14(18-9-19(25(28,29)30)11-20(10-18)26(31,32)33)36-23-8-5-17-12-34(15(2)35)13-22(17)24(23)16-3-6-21(27)7-4-16/h3-4,6-7,9-11,14,17,22-24H,5,8,12-13H2,1-2H3/t14-,17-,22-,23+,24+/m1/s1
InChIKeyQOJWQWHTTQNBIU-JONXPCGESA-N
MW517.49 g/mol
LogP6.98
Rot. Bonds4

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

1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone (PubChem CID 24993955) has the molecular formula C26H26F7NO2 and a molecular weight of 517.49 g/mol. Its IUPAC name is 1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
PubChem CID24993955
Molecular FormulaC26H26F7NO2
Molecular Weight517.49 g/mol
Exact Mass517.19
IUPAC Name1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C26H26F7NO2/c1-14(18-9-19(25(28,29)30)11-20(10-18)26(31,32)33)36-23-8-5-17-12-34(15(2)35)13-22(17)24(23)16-3-6-21(27)7-4-16/h3-4,6-7,9-11,14,17,22-24H,5,8,12-13H2,1-2H3/t14-,17-,22-,23+,24+/m1/s1
InChIKeyQOJWQWHTTQNBIU-JONXPCGESA-N
XLogP6.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone (CID 24993955) is 1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone is CC(=O)N1C[C@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of 1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
The InChIKey is QOJWQWHTTQNBIU-JONXPCGESA-N. The full InChI is InChI=1S/C26H26F7NO2/c1-14(18-9-19(25(28,29)30)11-20(10-18)26(31,32)33)36-23-8-5-17-12-34(15(2)35)13-22(17)24(23)16-3-6-21(27)7-4-16/h3-4,6-7,9-11,14,17,22-24H,5,8,12-13H2,1-2H3/t14-,17-,22-,23+,24+/m1/s1.
What are the key properties of 1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone has a molecular weight of 517.49 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone is sourced from PubChem (CID 24993955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).