(3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one

C51H51F11N2O5 — CID 158373570

IUPAC(3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one
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.Cc1cc([C@@H](C)O[C@H]2OC[C@H]3CN(C4=CC(=O)CC4)C[C@H]3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F4NO3.C23H22F7NO2/c1-16-9-19(11-21(10-16)28(30,31)32)17(2)36-27-26(18-3-5-22(29)6-4-18)25-14-33(13-20(25)15-35-27)23-7-8-24(34)12-23;1-12(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/h3-6,9-12,17,20,25-27H,7-8,13-15H2,1-2H3;2-8,12,15,19-21,31H,9-11H2,1H3/t17-,20-,25-,26+,27-;12-,15-,19-,20+,21-/m10/s1
InChIKeyGUXOMXUVSNYODK-KGHDOOQOSA-N
MW980.96 g/mol
LogP12.08
Rot. Bonds9

About (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one

(3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one (PubChem CID 158373570) has the molecular formula C51H51F11N2O5 and a molecular weight of 980.96 g/mol. Its IUPAC name is (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one
PubChem CID158373570
Molecular FormulaC51H51F11N2O5
Molecular Weight980.96 g/mol
Exact Mass980.36
IUPAC Name(3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one
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.Cc1cc([C@@H](C)O[C@H]2OC[C@H]3CN(C4=CC(=O)CC4)C[C@H]3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F4NO3.C23H22F7NO2/c1-16-9-19(11-21(10-16)28(30,31)32)17(2)36-27-26(18-3-5-22(29)6-4-18)25-14-33(13-20(25)15-35-27)23-7-8-24(34)12-23;1-12(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/h3-6,9-12,17,20,25-27H,7-8,13-15H2,1-2H3;2-8,12,15,19-21,31H,9-11H2,1H3/t17-,20-,25-,26+,27-;12-,15-,19-,20+,21-/m10/s1
InChIKeyGUXOMXUVSNYODK-KGHDOOQOSA-N
XLogP12.08
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.96
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one with MolForge

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Related Compounds

1-[(3aR,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]pyrrol-2-yl]ethanone;1-[(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]pyrrol-2-yl]ethanone;3-[(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one;(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
CID 159674586
(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
3-[(3aR,4R,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
CID 134692559
(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
(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
7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 24769160
3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
CID 11988306
(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[1-(3-oxocyclopenten-1-yl)piperidin-4-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583524
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
3-(4-fluorophenyl)-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholine
CID 21348560
3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-ol
CID 126671965

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one?
The IUPAC name of (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one (CID 158373570) is (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one.
What is the SMILES notation for (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one?
The canonical SMILES for (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one 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.Cc1cc([C@@H](C)O[C@H]2OC[C@H]3CN(C4=CC(=O)CC4)C[C@H]3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one?
The InChIKey is GUXOMXUVSNYODK-KGHDOOQOSA-N. The full InChI is InChI=1S/C28H29F4NO3.C23H22F7NO2/c1-16-9-19(11-21(10-16)28(30,31)32)17(2)36-27-26(18-3-5-22(29)6-4-18)25-14-33(13-20(25)15-35-27)23-7-8-24(34)12-23;1-12(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/h3-6,9-12,17,20,25-27H,7-8,13-15H2,1-2H3;2-8,12,15,19-21,31H,9-11H2,1H3/t17-,20-,25-,26+,27-;12-,15-,19-,20+,21-/m10/s1.
What are the key properties of (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one?
(3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one has a molecular weight of 980.96 g/mol, XLogP of 12.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7S,7aS)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole;3-[(3aR,6R,7R,7aR)-7-(4-fluorophenyl)-6-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 158373570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).