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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one

C114H114F27N5O12 — CID 158741822

About 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one

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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one (PubChem CID 158741822) has the molecular formula C114H114F27N5O12 and a molecular weight of 2259.13 g/mol. Its IUPAC name is 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
• PubChem CID: 158741822
• Molecular Formula: C114H114F27N5O12
• Molecular Weight: 2259.13 g/mol
• Exact Mass: 2257.80
• IUPAC Name: 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
• SMILES: CNC(=O)N1C[C@H]2[C@H](c3ccc(F)cc3)[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@@H]2C1O.C[C@@H](O[C@H]1CC[C@@H]2C(O)N(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccccc1[C@H]1[C@@H]2CN(C3=CC(=O)CC3)C(O)[C@H]2CC[C@@H]1O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H31F6NO3.2C29H28F7NO3.C26H27F7N2O3/c1-16-5-3-4-6-23(16)27-25-15-37(21-7-8-22(38)14-21)28(39)24(25)9-10-26(27)40-17(2)18-11-19(29(31,32)33)13-20(12-18)30(34,35)36;1-15(18-10-19(28(31,32)33)12-20(11-18)29(34,35)36)40-24-9-4-17-14-37(22-7-8-23(38)13-22)27(39)26(17)25(24)16-2-5-21(30)6-3-16;1-15(17-10-18(28(31,32)33)12-19(11-17)29(34,35)36)40-25-9-8-23-24(26(25)16-2-4-20(30)5-3-16)14-37(27(23)39)21-6-7-22(38)13-21;1-13(15-9-16(25(28,29)30)11-17(10-15)26(31,32)33)38-21-8-7-19-20(12-35(23(19)36)24(37)34-2)22(21)14-3-5-18(27)6-4-14/h3-6,11-14,17,24-28,39H,7-10,15H2,1-2H3;2-3,5-6,10-13,15,17,24-27,39H,4,7-9,14H2,1H3;2-5,10-13,15,23-27,39H,6-9,14H2,1H3;3-6,9-11,13,19-23,36H,7-8,12H2,1-2H3,(H,34,37)/t17-,24+,25-,26+,27+,28?;15-,17-,24+,25-,26-,27?;15-,23+,24-,25+,26+,27?;13-,19+,20-,21+,22+,23?/m1111/s1
• InChIKey: IMJUFDUBPZCNNK-ZHZZFVOTSA-N
• XLogP: 27.26
• TPSA: 211.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2259.13
LogP ≤ 5	27.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one?

The IUPAC name of 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one (CID 158741822) is 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one.

What is the SMILES notation for 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one?

The canonical SMILES for 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one is CNC(=O)N1C[C@H]2[C@H](c3ccc(F)cc3)[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@@H]2C1O.C[C@@H](O[C@H]1CC[C@@H]2C(O)N(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccccc1[C@H]1[C@@H]2CN(C3=CC(=O)CC3)C(O)[C@H]2CC[C@@H]1O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one?

The InChIKey is IMJUFDUBPZCNNK-ZHZZFVOTSA-N. The full InChI is InChI=1S/C30H31F6NO3.2C29H28F7NO3.C26H27F7N2O3/c1-16-5-3-4-6-23(16)27-25-15-37(21-7-8-22(38)14-21)28(39)24(25)9-10-26(27)40-17(2)18-11-19(29(31,32)33)13-20(12-18)30(34,35)36;1-15(18-10-19(28(31,32)33)12-20(11-18)29(34,35)36)40-24-9-4-17-14-37(22-7-8-23(38)13-22)27(39)26(17)25(24)16-2-5-21(30)6-3-16;1-15(17-10-18(28(31,32)33)12-19(11-17)29(34,35)36)40-25-9-8-23-24(26(25)16-2-4-20(30)5-3-16)14-37(27(23)39)21-6-7-22(38)13-21;1-13(15-9-16(25(28,29)30)11-17(10-15)26(31,32)33)38-21-8-7-19-20(12-35(23(19)36)24(37)34-2)22(21)14-3-5-18(27)6-4-14/h3-6,11-14,17,24-28,39H,7-10,15H2,1-2H3;2-3,5-6,10-13,15,17,24-27,39H,4,7-9,14H2,1H3;2-5,10-13,15,23-27,39H,6-9,14H2,1H3;3-6,9-11,13,19-23,36H,7-8,12H2,1-2H3,(H,34,37)/t17-,24+,25-,26+,27+,28?;15-,17-,24+,25-,26-,27?;15-,23+,24-,25+,26+,27?;13-,19+,20-,21+,22+,23?/m1111/s1.

What are the key properties of 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one?

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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one has a molecular weight of 2259.13 g/mol, XLogP of 27.26, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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;3-[(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one;(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-hydroxy-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 158741822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).