(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene

C23H28F3NO2 — CID 144818591

IUPAC(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene
SMILESCc1ccccc1.OC1C[C@@H]2CN(CC(O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1
InChIInChI=1S/C16H20F3NO2.C7H8/c17-16(18,19)13-3-1-2-10(4-13)15(22)9-20-7-11-5-14(21)6-12(11)8-20;1-7-5-3-2-4-6-7/h1-4,11-12,14-15,21-22H,5-9H2;2-6H,1H3/t11-,12+,14?,15?;
InChIKeyXYGUPBGMQIEOBT-IZTXHGRQSA-N
MW407.48 g/mol
LogP4.44
Rot. Bonds3

About (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene

(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene (PubChem CID 144818591) has the molecular formula C23H28F3NO2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene
PubChem CID144818591
Molecular FormulaC23H28F3NO2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene
SMILESCc1ccccc1.OC1C[C@@H]2CN(CC(O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1
InChIInChI=1S/C16H20F3NO2.C7H8/c17-16(18,19)13-3-1-2-10(4-13)15(22)9-20-7-11-5-14(21)6-12(11)8-20;1-7-5-3-2-4-6-7/h1-4,11-12,14-15,21-22H,5-9H2;2-6H,1H3/t11-,12+,14?,15?;
InChIKeyXYGUPBGMQIEOBT-IZTXHGRQSA-N
XLogP4.44
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene with MolForge

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Related Compounds

(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 144818592
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 103936755
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 66371942
2-(3-ethylpyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 115688548
2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62974389
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 105092775
(3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 144818647
(3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 100879883
tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149853
(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 60799413
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 63890426
2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62791843

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene?
The IUPAC name of (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene (CID 144818591) is (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene.
What is the SMILES notation for (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene?
The canonical SMILES for (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene is Cc1ccccc1.OC1C[C@@H]2CN(CC(O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene?
The InChIKey is XYGUPBGMQIEOBT-IZTXHGRQSA-N. The full InChI is InChI=1S/C16H20F3NO2.C7H8/c17-16(18,19)13-3-1-2-10(4-13)15(22)9-20-7-11-5-14(21)6-12(11)8-20;1-7-5-3-2-4-6-7/h1-4,11-12,14-15,21-22H,5-9H2;2-6H,1H3/t11-,12+,14?,15?;.
What are the key properties of (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene?
(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene has a molecular weight of 407.48 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene is sourced from PubChem (CID 144818591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).