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

C24H24F7NO2 — CID 11648859

IUPAC(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
SMILESCc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC[C@@H]2CNC[C@H]21
InChIInChI=1S/C24H24F7NO2/c1-12-5-18(25)3-4-19(12)21-20-10-32-9-15(20)11-33-22(21)34-13(2)14-6-16(23(26,27)28)8-17(7-14)24(29,30)31/h3-8,13,15,20-22,32H,9-11H2,1-2H3/t13-,15+,20-,21+,22-/m1/s1
InChIKeyHKFDBHIYZAIOAP-QQXFEEGSSA-N
MW491.45 g/mol
LogP6.23
Rot. Bonds4

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

(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole (PubChem CID 11648859) has the molecular formula C24H24F7NO2 and a molecular weight of 491.45 g/mol. Its IUPAC name is (3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
PubChem CID11648859
Molecular FormulaC24H24F7NO2
Molecular Weight491.45 g/mol
Exact Mass491.17
IUPAC Name(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
SMILESCc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC[C@@H]2CNC[C@H]21
InChIInChI=1S/C24H24F7NO2/c1-12-5-18(25)3-4-19(12)21-20-10-32-9-15(20)11-33-22(21)34-13(2)14-6-16(23(26,27)28)8-17(7-14)24(29,30)31/h3-8,13,15,20-22,32H,9-11H2,1-2H3/t13-,15+,20-,21+,22-/m1/s1
InChIKeyHKFDBHIYZAIOAP-QQXFEEGSSA-N
XLogP6.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-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 (3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole?
The IUPAC name of (3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole (CID 11648859) is (3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole?
The canonical SMILES for (3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole is Cc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC[C@@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole?
The InChIKey is HKFDBHIYZAIOAP-QQXFEEGSSA-N. The full InChI is InChI=1S/C24H24F7NO2/c1-12-5-18(25)3-4-19(12)21-20-10-32-9-15(20)11-33-22(21)34-13(2)14-6-16(23(26,27)28)8-17(7-14)24(29,30)31/h3-8,13,15,20-22,32H,9-11H2,1-2H3/t13-,15+,20-,21+,22-/m1/s1.
What are the key properties of (3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole?
(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole has a molecular weight of 491.45 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole is sourced from PubChem (CID 11648859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).