(3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C22H24F3NO — CID 135099951

IUPAC(3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESO[C@]1(c2ccccc2)CCC[C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@@H]21
InChIInChI=1S/C22H24F3NO/c23-22(24,25)19-11-5-4-7-16(19)13-26-14-17-8-6-12-21(27,20(17)15-26)18-9-2-1-3-10-18/h1-5,7,9-11,17,20,27H,6,8,12-15H2/t17-,20+,21+/m1/s1
InChIKeyHWKYULXKTMAQAB-QMMLZNLJSA-N
MW375.43 g/mol
LogP4.83
Rot. Bonds3

About (3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135099951) has the molecular formula C22H24F3NO and a molecular weight of 375.43 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135099951
Molecular FormulaC22H24F3NO
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name(3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESO[C@]1(c2ccccc2)CCC[C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@@H]21
InChIInChI=1S/C22H24F3NO/c23-22(24,25)19-11-5-4-7-16(19)13-26-14-17-8-6-12-21(27,20(17)15-26)18-9-2-1-3-10-18/h1-5,7,9-11,17,20,27H,6,8,12-15H2/t17-,20+,21+/m1/s1
InChIKeyHWKYULXKTMAQAB-QMMLZNLJSA-N
XLogP4.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135099951) is (3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is O[C@]1(c2ccccc2)CCC[C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is HWKYULXKTMAQAB-QMMLZNLJSA-N. The full InChI is InChI=1S/C22H24F3NO/c23-22(24,25)19-11-5-4-7-16(19)13-26-14-17-8-6-12-21(27,20(17)15-26)18-9-2-1-3-10-18/h1-5,7,9-11,17,20,27H,6,8,12-15H2/t17-,20+,21+/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 375.43 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135099951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).