1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C25H23F7NO3- — CID 154457138

IUPAC1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESC[C@@H](OC1C2CCCC(c3ccc(F)cc3)C2CN1C(=O)[O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO3/c1-13(15-9-16(24(27,28)29)11-17(10-15)25(30,31)32)36-22-20-4-2-3-19(14-5-7-18(26)8-6-14)21(20)12-33(22)23(34)35/h5-11,13,19-22H,2-4,12H2,1H3,(H,34,35)/p-1/t13-,19?,20?,21?,22?/m1/s1
InChIKeyCAJPZUNEDXMBKB-FGWQCQKKSA-M
MW518.45 g/mol
LogP6.13
Rot. Bonds4

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

1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 154457138) has the molecular formula C25H23F7NO3- and a molecular weight of 518.45 g/mol. Its IUPAC name is 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID154457138
Molecular FormulaC25H23F7NO3-
Molecular Weight518.45 g/mol
Exact Mass518.16
IUPAC Name1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESC[C@@H](OC1C2CCCC(c3ccc(F)cc3)C2CN1C(=O)[O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO3/c1-13(15-9-16(24(27,28)29)11-17(10-15)25(30,31)32)36-22-20-4-2-3-19(14-5-7-18(26)8-6-14)21(20)12-33(22)23(34)35/h5-11,13,19-22H,2-4,12H2,1H3,(H,34,35)/p-1/t13-,19?,20?,21?,22?/m1/s1
InChIKeyCAJPZUNEDXMBKB-FGWQCQKKSA-M
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]ethyl 4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboperoxoate
CID 90895006
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
CID 11431525
methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 23728847
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
CID 87673967
(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
1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
CID 89146080
[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 11191772
methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate
CID 11215100
3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one
CID 21099314

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of 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) is 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is C[C@@H](OC1C2CCCC(c3ccc(F)cc3)C2CN1C(=O)[O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is CAJPZUNEDXMBKB-FGWQCQKKSA-M. The full InChI is InChI=1S/C25H24F7NO3/c1-13(15-9-16(24(27,28)29)11-17(10-15)25(30,31)32)36-22-20-4-2-3-19(14-5-7-18(26)8-6-14)21(20)12-33(22)23(34)35/h5-11,13,19-22H,2-4,12H2,1H3,(H,34,35)/p-1/t13-,19?,20?,21?,22?/m1/s1.
What are the key properties of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 518.45 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 154457138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).