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

C49H50Cl3F3N6O2 — CID 161197232

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

1-[4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one (PubChem CID 161197232) has the molecular formula C49H50Cl3F3N6O2 and a molecular weight of 918.33 g/mol. Its IUPAC name is 1-[4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one
• PubChem CID: 161197232
• Molecular Formula: C49H50Cl3F3N6O2
• Molecular Weight: 918.33 g/mol
• Exact Mass: 916.30
• IUPAC Name: 1-[4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one
• SMILES: O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2cccnc2-c2cccc(Cl)c2)CCNCC1
• InChI: InChI=1S/C49H50Cl3F3N6O2/c50-38-8-3-6-36(29-38)47-37(7-5-20-57-47)30-58-48(18-21-56-22-19-48)46(62)11-1-2-23-61-33-41(35-13-15-39(16-14-35)63-49(53,54)55)40-28-34(12-17-45(40)61)31-59-24-26-60(27-25-59)32-42-43(51)9-4-10-44(42)52/h3-10,12-17,20,28-29,33,56,58H,1-2,11,18-19,21-27,30-32H2
• InChIKey: UUMWKKGWNAYQTQ-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.33
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one (CID 161197232) is 1-[4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one.

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

The canonical SMILES for 1-[4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one is O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2cccnc2-c2cccc(Cl)c2)CCNCC1.

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

The InChIKey is UUMWKKGWNAYQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50Cl3F3N6O2/c50-38-8-3-6-36(29-38)47-37(7-5-20-57-47)30-58-48(18-21-56-22-19-48)46(62)11-1-2-23-61-33-41(35-13-15-39(16-14-35)63-49(53,54)55)40-28-34(12-17-45(40)61)31-59-24-26-60(27-25-59)32-42-43(51)9-4-10-44(42)52/h3-10,12-17,20,28-29,33,56,58H,1-2,11,18-19,21-27,30-32H2.

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

1-[4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one has a molecular weight of 918.33 g/mol, XLogP of 11.20, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one is sourced from PubChem (CID 161197232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).