N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide

C36H40F3N7O2 — CID 129201402

About N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide

N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129201402) has the molecular formula C36H40F3N7O2 and a molecular weight of 659.76 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
• PubChem CID: 129201402
• Molecular Formula: C36H40F3N7O2
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.32
• IUPAC Name: N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
• SMILES: N#Cc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2CNCCN2)CC1
• InChI: InChI=1S/C36H40F3N7O2/c37-36(38,39)48-30-9-7-27(8-10-30)32-25-46(15-3-12-43-35(47)33-22-41-13-14-42-33)34-11-6-26(20-31(32)34)23-44-16-18-45(19-17-44)24-29-5-2-1-4-28(29)21-40/h1-2,4-11,20,25,33,41-42H,3,12-19,22-24H2,(H,43,47)
• InChIKey: PPXKKNSEPYWKFS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 97.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
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 N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

The IUPAC name of N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129201402) is N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide.

What is the SMILES notation for N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

The canonical SMILES for N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is N#Cc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2CNCCN2)CC1.

What is the InChIKey of N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

The InChIKey is PPXKKNSEPYWKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N7O2/c37-36(38,39)48-30-9-7-27(8-10-30)32-25-46(15-3-12-43-35(47)33-22-41-13-14-42-33)34-11-6-26(20-31(32)34)23-44-16-18-45(19-17-44)24-29-5-2-1-4-28(29)21-40/h1-2,4-11,20,25,33,41-42H,3,12-19,22-24H2,(H,43,47).

What are the key properties of N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide has a molecular weight of 659.76 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is sourced from PubChem (CID 129201402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).