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

C36H41Cl2F3N6O2 — CID 129185913

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

4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185913) has the molecular formula C36H41Cl2F3N6O2 and a molecular weight of 717.66 g/mol. Its IUPAC name is 4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 129185913
• Molecular Formula: C36H41Cl2F3N6O2
• Molecular Weight: 717.66 g/mol
• Exact Mass: 716.26
• IUPAC Name: 4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide
• SMILES: NC1(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CCNCC1
• InChI: InChI=1S/C36H41Cl2F3N6O2/c37-31-4-1-5-32(38)30(31)24-46-19-17-45(18-20-46)22-25-6-11-29-26(3-2-14-44-34(48)35(42)12-15-43-16-13-35)23-47(33(29)21-25)27-7-9-28(10-8-27)49-36(39,40)41/h1,4-11,21,23,43H,2-3,12-20,22,24,42H2,(H,44,48)
• InChIKey: ZMIOKAJGKQRADV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 87.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.66
LogP ≤ 5	6.28
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-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide (CID 129185913) is 4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CCNCC1.

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

The InChIKey is ZMIOKAJGKQRADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2F3N6O2/c37-31-4-1-5-32(38)30(31)24-46-19-17-45(18-20-46)22-25-6-11-29-26(3-2-14-44-34(48)35(42)12-15-43-16-13-35)23-47(33(29)21-25)27-7-9-28(10-8-27)49-36(39,40)41/h1,4-11,21,23,43H,2-3,12-20,22,24,42H2,(H,44,48).

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

4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide has a molecular weight of 717.66 g/mol, XLogP of 6.28, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).