[(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone

C113H114Cl3F21N10O5S — CID 158090661

About [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone

[(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 158090661) has the molecular formula C113H114Cl3F21N10O5S and a molecular weight of 2229.60 g/mol. Its IUPAC name is [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

• Compound Name: [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone
• PubChem CID: 158090661
• Molecular Formula: C113H114Cl3F21N10O5S
• Molecular Weight: 2229.60 g/mol
• Exact Mass: 2226.74
• IUPAC Name: [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone
• SMILES: Cc1ccc(C)c(N2CCN(C(=O)[C@]3(C(F)(F)F)C[C@H]3c3ccc(F)cc3)CC2)c1.Cc1ccc(C)c(N2C[C@H]3CN(C(=O)[C@@H]4C[C@@H]4c4ccc(C(F)(F)F)cc4)C[C@H]3C2)c1.Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCN(c3cc(C(F)(F)F)ccc3Cl)CC2)cc1.Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCN(c3cc(Cl)ccc3C(F)(F)F)CC2)cc1.O=C([C@@H]1C[C@@H]1c1ccc(S(F)(F)(F)(F)F)cc1)N1CCN(c2cc(Cl)ccc2C(F)(F)F)CC1
• InChI: InChI=1S/C25H27F3N2O.C23H24F4N2O.2C22H22ClF3N2O.C21H19ClF8N2OS/c1-15-3-4-16(2)23(9-15)29-11-18-13-30(14-19(18)12-29)24(31)22-10-21(22)17-5-7-20(8-6-17)25(26,27)28;1-15-3-4-16(2)20(13-15)28-9-11-29(12-10-28)21(30)22(23(25,26)27)14-19(22)17-5-7-18(24)8-6-17;1-14-2-4-15(5-3-14)17-13-18(17)21(29)28-10-8-27(9-11-28)20-12-16(23)6-7-19(20)22(24,25)26;1-14-2-4-15(5-3-14)17-13-18(17)21(29)28-10-8-27(9-11-28)20-12-16(22(24,25)26)6-7-19(20)23;22-14-3-6-18(21(23,24)25)19(11-14)31-7-9-32(10-8-31)20(33)17-12-16(17)13-1-4-15(5-2-13)34(26,27,28,29)30/h3-9,18-19,21-22H,10-14H2,1-2H3;3-8,13,19H,9-12,14H2,1-2H3;2*2-7,12,17-18H,8-11,13H2,1H3;1-6,11,16-17H,7-10,12H2/t18-,19+,21-,22-;19-,22-;2*17-,18-;16-,17-/m10001/s1
• InChIKey: FOBGKDNGSQHRMK-KZIHUEPQSA-N
• XLogP: 27.56
• TPSA: 117.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2229.60
LogP ≤ 5	27.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone?

The IUPAC name of [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone (CID 158090661) is [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone.

What is the SMILES notation for [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone?

The canonical SMILES for [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone is Cc1ccc(C)c(N2CCN(C(=O)[C@]3(C(F)(F)F)C[C@H]3c3ccc(F)cc3)CC2)c1.Cc1ccc(C)c(N2C[C@H]3CN(C(=O)[C@@H]4C[C@@H]4c4ccc(C(F)(F)F)cc4)C[C@H]3C2)c1.Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCN(c3cc(C(F)(F)F)ccc3Cl)CC2)cc1.Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCN(c3cc(Cl)ccc3C(F)(F)F)CC2)cc1.O=C([C@@H]1C[C@@H]1c1ccc(S(F)(F)(F)(F)F)cc1)N1CCN(c2cc(Cl)ccc2C(F)(F)F)CC1.

What is the InChIKey of [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone?

The InChIKey is FOBGKDNGSQHRMK-KZIHUEPQSA-N. The full InChI is InChI=1S/C25H27F3N2O.C23H24F4N2O.2C22H22ClF3N2O.C21H19ClF8N2OS/c1-15-3-4-16(2)23(9-15)29-11-18-13-30(14-19(18)12-29)24(31)22-10-21(22)17-5-7-20(8-6-17)25(26,27)28;1-15-3-4-16(2)20(13-15)28-9-11-29(12-10-28)21(30)22(23(25,26)27)14-19(22)17-5-7-18(24)8-6-17;1-14-2-4-15(5-3-14)17-13-18(17)21(29)28-10-8-27(9-11-28)20-12-16(23)6-7-19(20)22(24,25)26;1-14-2-4-15(5-3-14)17-13-18(17)21(29)28-10-8-27(9-11-28)20-12-16(22(24,25)26)6-7-19(20)23;22-14-3-6-18(21(23,24)25)19(11-14)31-7-9-32(10-8-31)20(33)17-12-16(17)13-1-4-15(5-2-13)34(26,27,28,29)30/h3-9,18-19,21-22H,10-14H2,1-2H3;3-8,13,19H,9-12,14H2,1-2H3;2*2-7,12,17-18H,8-11,13H2,1H3;1-6,11,16-17H,7-10,12H2/t18-,19+,21-,22-;19-,22-;2*17-,18-;16-,17-/m10001/s1.

What are the key properties of [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone?

[(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 2229.60 g/mol, XLogP of 27.56, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 158090661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).