(3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole

C23H22F7NO2 — CID 11634310

IUPAC(3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
SMILESC[C@@H](O[C@H]1OC[C@H]2CNC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F7NO2/c1-12(14-6-16(22(25,26)27)8-17(7-14)23(28,29)30)33-21-20(13-2-4-18(24)5-3-13)19-10-31-9-15(19)11-32-21/h2-8,12,15,19-21,31H,9-11H2,1H3/t12-,15-,19-,20+,21-/m1/s1
InChIKeyQMYJSWUKPPQVHA-WSWGSZBISA-N
MW477.42 g/mol
LogP5.92
Rot. Bonds4

About (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole

(3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole (PubChem CID 11634310) has the molecular formula C23H22F7NO2 and a molecular weight of 477.42 g/mol. Its IUPAC name is (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
PubChem CID11634310
Molecular FormulaC23H22F7NO2
Molecular Weight477.42 g/mol
Exact Mass477.15
IUPAC Name(3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
SMILESC[C@@H](O[C@H]1OC[C@H]2CNC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F7NO2/c1-12(14-6-16(22(25,26)27)8-17(7-14)23(28,29)30)33-21-20(13-2-4-18(24)5-3-13)19-10-31-9-15(19)11-32-21/h2-8,12,15,19-21,31H,9-11H2,1H3/t12-,15-,19-,20+,21-/m1/s1
InChIKeyQMYJSWUKPPQVHA-WSWGSZBISA-N
XLogP5.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole?
The IUPAC name of (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole (CID 11634310) is (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole?
The canonical SMILES for (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole is C[C@@H](O[C@H]1OC[C@H]2CNC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole?
The InChIKey is QMYJSWUKPPQVHA-WSWGSZBISA-N. The full InChI is InChI=1S/C23H22F7NO2/c1-12(14-6-16(22(25,26)27)8-17(7-14)23(28,29)30)33-21-20(13-2-4-18(24)5-3-13)19-10-31-9-15(19)11-32-21/h2-8,12,15,19-21,31H,9-11H2,1H3/t12-,15-,19-,20+,21-/m1/s1.
What are the key properties of (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole?
(3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole has a molecular weight of 477.42 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole is sourced from PubChem (CID 11634310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).