1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone

C143H181ClF12N14O13 — CID 157157994

About 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone

1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone (PubChem CID 157157994) has the molecular formula C143H181ClF12N14O13 and a molecular weight of 2567.53 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone.

Molecular Properties

• Compound Name: 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone
• PubChem CID: 157157994
• Molecular Formula: C143H181ClF12N14O13
• Molecular Weight: 2567.53 g/mol
• Exact Mass: 2565.34
• IUPAC Name: 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone
• SMILES: Cc1cc(N[C@@H]2C=CC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)C2)ccc1[N+](=O)[O-].Cc1ccc(N2CCN(C(=O)COCCCCc3ccc(C)c(C(F)(F)F)c3)CC2)cc1.Cc1ccc(NC2CCC(OCC(=O)N3CC4CN(c5ccc(C(C)(C)C)cc5)CC4C3)CC2)cc1C(F)(F)F.Cc1ccc(NC2CCC(OCC(=O)N3CC4CN(c5ccc(Cl)cc5)CC4C3)CC2)cc1C(F)(F)F.Cc1ccc(OC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C32H42F3N3O2.C30H39F3N2O3.C28H33ClF3N3O2.C28H36N4O4.C25H31F3N2O2/c1-21-5-8-26(15-29(21)32(33,34)35)36-25-9-13-28(14-10-25)40-20-30(39)38-18-22-16-37(17-23(22)19-38)27-11-6-24(7-12-27)31(2,3)4;1-21-5-10-26(19-27(21)30(31,32)33)38-25-13-11-24(12-14-25)37-20-28(36)35-17-15-34(16-18-35)23-8-6-22(7-9-23)29(2,3)4;1-18-2-5-23(12-26(18)28(30,31)32)33-22-6-10-25(11-7-22)37-17-27(36)35-15-19-13-34(14-20(19)16-35)24-8-3-21(29)4-9-24;1-20-17-22(8-12-26(20)32(34)35)29-23-7-11-25(18-23)36-19-27(33)31-15-13-30(14-16-31)24-9-5-21(6-10-24)28(2,3)4;1-19-6-10-22(11-7-19)29-12-14-30(15-13-29)24(31)18-32-16-4-3-5-21-9-8-20(2)23(17-21)25(26,27)28/h5-8,11-12,15,22-23,25,28,36H,9-10,13-14,16-20H2,1-4H3;5-10,19,24-25H,11-18,20H2,1-4H3;2-5,8-9,12,19-20,22,25,33H,6-7,10-11,13-17H2,1H3;5-12,17,23,25,29H,13-16,18-19H2,1-4H3;6-11,17H,3-5,12-16,18H2,1-2H3/t;;;23-,25?;/m...1./s1
• InChIKey: AMAQYAYXECFXEF-VZYGOPBYSA-N
• XLogP: 28.70
• TPSA: 252.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2567.53
LogP ≤ 5	28.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone?

The IUPAC name of 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone (CID 157157994) is 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone.

What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone?

The canonical SMILES for 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone is Cc1cc(N[C@@H]2C=CC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)C2)ccc1[N+](=O)[O-].Cc1ccc(N2CCN(C(=O)COCCCCc3ccc(C)c(C(F)(F)F)c3)CC2)cc1.Cc1ccc(NC2CCC(OCC(=O)N3CC4CN(c5ccc(C(C)(C)C)cc5)CC4C3)CC2)cc1C(F)(F)F.Cc1ccc(NC2CCC(OCC(=O)N3CC4CN(c5ccc(Cl)cc5)CC4C3)CC2)cc1C(F)(F)F.Cc1ccc(OC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone?

The InChIKey is AMAQYAYXECFXEF-VZYGOPBYSA-N. The full InChI is InChI=1S/C32H42F3N3O2.C30H39F3N2O3.C28H33ClF3N3O2.C28H36N4O4.C25H31F3N2O2/c1-21-5-8-26(15-29(21)32(33,34)35)36-25-9-13-28(14-10-25)40-20-30(39)38-18-22-16-37(17-23(22)19-38)27-11-6-24(7-12-27)31(2,3)4;1-21-5-10-26(19-27(21)30(31,32)33)38-25-13-11-24(12-14-25)37-20-28(36)35-17-15-34(16-18-35)23-8-6-22(7-9-23)29(2,3)4;1-18-2-5-23(12-26(18)28(30,31)32)33-22-6-10-25(11-7-22)37-17-27(36)35-15-19-13-34(14-20(19)16-35)24-8-3-21(29)4-9-24;1-20-17-22(8-12-26(20)32(34)35)29-23-7-11-25(18-23)36-19-27(33)31-15-13-30(14-16-31)24-9-5-21(6-10-24)28(2,3)4;1-19-6-10-22(11-7-19)29-12-14-30(15-13-29)24(31)18-32-16-4-3-5-21-9-8-20(2)23(17-21)25(26,27)28/h5-8,11-12,15,22-23,25,28,36H,9-10,13-14,16-20H2,1-4H3;5-10,19,24-25H,11-18,20H2,1-4H3;2-5,8-9,12,19-20,22,25,33H,6-7,10-11,13-17H2,1H3;5-12,17,23,25,29H,13-16,18-19H2,1-4H3;6-11,17H,3-5,12-16,18H2,1-2H3/t;;;23-,25?;/m...1./s1.

What are the key properties of 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone?

1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone has a molecular weight of 2567.53 g/mol, XLogP of 28.70, 33 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenyl]butoxy]ethanone is sourced from PubChem (CID 157157994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).