5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one

C51H55Cl2F3N6O3 — CID 153017100

About 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one

5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one (PubChem CID 153017100) has the molecular formula C51H55Cl2F3N6O3 and a molecular weight of 927.94 g/mol. Its IUPAC name is 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one
• PubChem CID: 153017100
• Molecular Formula: C51H55Cl2F3N6O3
• Molecular Weight: 927.94 g/mol
• Exact Mass: 926.37
• IUPAC Name: 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one
• SMILES: COc1cccc(C)c1-c1cc(CNC2(C(=O)CCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)ccn1
• InChI: InChI=1S/C51H55Cl2F3N6O3/c1-35-7-5-10-47(64-2)49(35)45-30-36(18-21-58-45)31-59-50(19-22-57-23-20-50)48(63)11-3-4-24-62-34-41(38-13-15-39(16-14-38)65-51(54,55)56)40-29-37(12-17-46(40)62)32-60-25-27-61(28-26-60)33-42-43(52)8-6-9-44(42)53/h5-10,12-18,21,29-30,34,57,59H,3-4,11,19-20,22-28,31-33H2,1-2H3
• InChIKey: VBESJYLXPXDVSP-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 83.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.94
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one?

The IUPAC name of 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one (CID 153017100) is 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one.

What is the SMILES notation for 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one?

The canonical SMILES for 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one is COc1cccc(C)c1-c1cc(CNC2(C(=O)CCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)ccn1.

What is the InChIKey of 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one?

The InChIKey is VBESJYLXPXDVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55Cl2F3N6O3/c1-35-7-5-10-47(64-2)49(35)45-30-36(18-21-58-45)31-59-50(19-22-57-23-20-50)48(63)11-3-4-24-62-34-41(38-13-15-39(16-14-38)65-51(54,55)56)40-29-37(12-17-46(40)62)32-60-25-27-61(28-26-60)33-42-43(52)8-6-9-44(42)53/h5-10,12-18,21,29-30,34,57,59H,3-4,11,19-20,22-28,31-33H2,1-2H3.

What are the key properties of 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one?

5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one has a molecular weight of 927.94 g/mol, XLogP of 10.86, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-[4-[[2-(2-methoxy-6-methylphenyl)-4-pyridinyl]methylamino]piperidin-4-yl]pentan-1-one is sourced from PubChem (CID 153017100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).