[4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone

C56H61Cl2F3N10O2 — CID 134515506

About [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone

[4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone (PubChem CID 134515506) has the molecular formula C56H61Cl2F3N10O2 and a molecular weight of 1034.07 g/mol. Its IUPAC name is [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone
• PubChem CID: 134515506
• Molecular Formula: C56H61Cl2F3N10O2
• Molecular Weight: 1034.07 g/mol
• Exact Mass: 1032.43
• IUPAC Name: [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone
• SMILES: Cn1cc(CN2CCN(c3cc(-c4ccc(N5CCN(C(=O)c6cc(CN7CC8CN(c9ccccc9Cl)CC8C7)cn6C)CC5)cc4)ccc3Cl)CC2)cc1C(=O)N1CCN(c2cc(F)c(F)c(F)c2)CC1
• InChI: InChI=1S/C56H61Cl2F3N10O2/c1-62-30-38(25-52(62)55(72)70-23-19-67(20-24-70)45-28-48(59)54(61)49(60)29-45)32-64-13-15-68(16-14-64)51-27-41(9-12-47(51)58)40-7-10-44(11-8-40)66-17-21-69(22-18-66)56(73)53-26-39(31-63(53)2)33-65-34-42-36-71(37-43(42)35-65)50-6-4-3-5-46(50)57/h3-12,25-31,42-43H,13-24,32-37H2,1-2H3
• InChIKey: LXMUOIBNDGITBT-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 69.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.07
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone (CID 134515506) is [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone is Cn1cc(CN2CCN(c3cc(-c4ccc(N5CCN(C(=O)c6cc(CN7CC8CN(c9ccccc9Cl)CC8C7)cn6C)CC5)cc4)ccc3Cl)CC2)cc1C(=O)N1CCN(c2cc(F)c(F)c(F)c2)CC1.

What is the InChIKey of [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone?

The InChIKey is LXMUOIBNDGITBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61Cl2F3N10O2/c1-62-30-38(25-52(62)55(72)70-23-19-67(20-24-70)45-28-48(59)54(61)49(60)29-45)32-64-13-15-68(16-14-64)51-27-41(9-12-47(51)58)40-7-10-44(11-8-40)66-17-21-69(22-18-66)56(73)53-26-39(31-63(53)2)33-65-34-42-36-71(37-43(42)35-65)50-6-4-3-5-46(50)57/h3-12,25-31,42-43H,13-24,32-37H2,1-2H3.

What are the key properties of [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone?

[4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone has a molecular weight of 1034.07 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-chloro-5-[4-[4-[4-[[5-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134515506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).