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

C38H47F3N6O4 — CID 129185694

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

4-amino-N-[3-[5-[[4-[(2,6-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185694) has the molecular formula C38H47F3N6O4 and a molecular weight of 708.83 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[4-[(2,6-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[5-[[4-[(2,6-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 129185694
• Molecular Formula: C38H47F3N6O4
• Molecular Weight: 708.83 g/mol
• Exact Mass: 708.36
• IUPAC Name: 4-amino-N-[3-[5-[[4-[(2,6-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• SMILES: COc1cccc(OC)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1
• InChI: InChI=1S/C38H47F3N6O4/c1-49-34-5-3-6-35(50-2)32(34)25-46-21-19-45(20-22-46)24-27-7-12-33-30(23-27)31(28-8-10-29(11-9-28)51-38(39,40)41)26-47(33)18-4-15-44-36(48)37(42)13-16-43-17-14-37/h3,5-12,23,26,43H,4,13-22,24-25,42H2,1-2H3,(H,44,48)
• InChIKey: MTXVAWDIQXYKJS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.83
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
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 4-amino-N-[3-[5-[[4-[(2,6-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[3-[5-[[4-[(2,6-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185694) is 4-amino-N-[3-[5-[[4-[(2,6-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-amino-N-[3-[5-[[4-[(2,6-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is COc1cccc(OC)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1.

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

The InChIKey is MTXVAWDIQXYKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N6O4/c1-49-34-5-3-6-35(50-2)32(34)25-46-21-19-45(20-22-46)24-27-7-12-33-30(23-27)31(28-8-10-29(11-9-28)51-38(39,40)41)26-47(33)18-4-15-44-36(48)37(42)13-16-43-17-14-37/h3,5-12,23,26,43H,4,13-22,24-25,42H2,1-2H3,(H,44,48).

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

4-amino-N-[3-[5-[[4-[(2,6-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 708.83 g/mol, XLogP of 5.13, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[5-[[4-[(2,6-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).