1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate

C25H24F7NO3 — CID 90895006

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate
SMILESCC(OOC(=O)N1CC2CCCC(c3ccc(F)cc3)C2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO3/c1-14(17-9-18(24(27,28)29)11-19(10-17)25(30,31)32)35-36-23(34)33-12-16-3-2-4-21(22(16)13-33)15-5-7-20(26)8-6-15/h5-11,14,16,21-22H,2-4,12-13H2,1H3
InChIKeyWIDWNVSKLZLXTD-UHFFFAOYSA-N
MW519.46 g/mol
LogP7.51
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate

1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate (PubChem CID 90895006) has the molecular formula C25H24F7NO3 and a molecular weight of 519.46 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate
PubChem CID90895006
Molecular FormulaC25H24F7NO3
Molecular Weight519.46 g/mol
Exact Mass519.16
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate
SMILESCC(OOC(=O)N1CC2CCCC(c3ccc(F)cc3)C2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO3/c1-14(17-9-18(24(27,28)29)11-19(10-17)25(30,31)32)35-36-23(34)33-12-16-3-2-4-21(22(16)13-33)15-5-7-20(26)8-6-15/h5-11,14,16,21-22H,2-4,12-13H2,1H3
InChIKeyWIDWNVSKLZLXTD-UHFFFAOYSA-N
XLogP7.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 154457138
(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid
CID 87488911
(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid
CID 87488387
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 25029614
(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
CID 11431525
4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 77324450
(3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154523475
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
tert-butyl (3aS,4S,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 87848808
tert-butyl (3aR,4R,5S,7aR)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 87849764
[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 11191772

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate (CID 90895006) is 1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate is CC(OOC(=O)N1CC2CCCC(c3ccc(F)cc3)C2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate?
The InChIKey is WIDWNVSKLZLXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F7NO3/c1-14(17-9-18(24(27,28)29)11-19(10-17)25(30,31)32)35-36-23(34)33-12-16-3-2-4-21(22(16)13-33)15-5-7-20(26)8-6-15/h5-11,14,16,21-22H,2-4,12-13H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate?
1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate has a molecular weight of 519.46 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate is sourced from PubChem (CID 90895006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).