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

C37H43Cl2F3N6O2 — CID 129185743

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

4-amino-N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]piperidine-4-carboxamide (PubChem CID 129185743) has the molecular formula C37H43Cl2F3N6O2 and a molecular weight of 731.69 g/mol. Its IUPAC name is 4-amino-N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]piperidine-4-carboxamide
• PubChem CID: 129185743
• Molecular Formula: C37H43Cl2F3N6O2
• Molecular Weight: 731.69 g/mol
• Exact Mass: 730.28
• IUPAC Name: 4-amino-N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]piperidine-4-carboxamide
• SMILES: NC1(C(=O)NCCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1
• InChI: InChI=1S/C37H43Cl2F3N6O2/c38-32-4-3-5-33(39)31(32)24-47-20-18-46(19-21-47)23-26-6-11-34-29(22-26)30(27-7-9-28(10-8-27)50-37(40,41)42)25-48(34)17-2-1-14-45-35(49)36(43)12-15-44-16-13-36/h3-11,22,25,44H,1-2,12-21,23-24,43H2,(H,45,49)
• InChIKey: DBTBOXTVVVDPTQ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 87.79 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	6.81
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 4-amino-N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]piperidine-4-carboxamide (CID 129185743) is 4-amino-N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-amino-N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]piperidine-4-carboxamide is NC1(C(=O)NCCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1.

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

The InChIKey is DBTBOXTVVVDPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43Cl2F3N6O2/c38-32-4-3-5-33(39)31(32)24-47-20-18-46(19-21-47)23-26-6-11-34-29(22-26)30(27-7-9-28(10-8-27)50-37(40,41)42)25-48(34)17-2-1-14-45-35(49)36(43)12-15-44-16-13-36/h3-11,22,25,44H,1-2,12-21,23-24,43H2,(H,45,49).

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

4-amino-N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]piperidine-4-carboxamide has a molecular weight of 731.69 g/mol, XLogP of 6.81, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).