N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide

C37H43Cl2F3N6O2 — CID 123179407

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide (PubChem CID 123179407) has the molecular formula C37H43Cl2F3N6O2 and a molecular weight of 731.69 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide
• PubChem CID: 123179407
• Molecular Formula: C37H43Cl2F3N6O2
• Molecular Weight: 731.69 g/mol
• Exact Mass: 730.28
• IUPAC Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide
• SMILES: CNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1
• InChI: InChI=1S/C37H43Cl2F3N6O2/c1-43-36(12-15-44-16-13-36)35(49)45-14-3-17-48-25-30(27-7-9-28(10-8-27)50-37(40,41)42)29-22-26(6-11-34(29)48)23-46-18-20-47(21-19-46)24-31-32(38)4-2-5-33(31)39/h2,4-11,22,25,43-44H,3,12-21,23-24H2,1H3,(H,45,49)
• InChIKey: ULTGTVQAOUVJDB-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 73.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.69
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide?

The IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide (CID 123179407) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide.

What is the SMILES notation for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide?

The canonical SMILES for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide is CNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1.

What is the InChIKey of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide?

The InChIKey is ULTGTVQAOUVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43Cl2F3N6O2/c1-43-36(12-15-44-16-13-36)35(49)45-14-3-17-48-25-30(27-7-9-28(10-8-27)50-37(40,41)42)29-22-26(6-11-34(29)48)23-46-18-20-47(21-19-46)24-31-32(38)4-2-5-33(31)39/h2,4-11,22,25,43-44H,3,12-21,23-24H2,1H3,(H,45,49).

What are the key properties of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide?

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide has a molecular weight of 731.69 g/mol, XLogP of 6.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(methylamino)piperidine-4-carboxamide is sourced from PubChem (CID 123179407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).