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

C37H45F3N6O2 — CID 129185905

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

4-amino-N-[3-[5-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185905) has the molecular formula C37H45F3N6O2 and a molecular weight of 662.80 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[4-[(2-methylphenyl)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-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 129185905
• Molecular Formula: C37H45F3N6O2
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.36
• IUPAC Name: 4-amino-N-[3-[5-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• SMILES: Cc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1
• InChI: InChI=1S/C37H45F3N6O2/c1-27-5-2-3-6-30(27)25-45-21-19-44(20-22-45)24-28-7-12-34-32(23-28)33(29-8-10-31(11-9-29)48-37(38,39)40)26-46(34)18-4-15-43-35(47)36(41)13-16-42-17-14-36/h2-3,5-12,23,26,42H,4,13-22,24-25,41H2,1H3,(H,43,47)
• InChIKey: BYUXCCOEKJZRNU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 87.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	5.42
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-[5-[[4-[(2-methylphenyl)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-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185905) is 4-amino-N-[3-[5-[[4-[(2-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is Cc1ccccc1CN1CCN(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-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is BYUXCCOEKJZRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N6O2/c1-27-5-2-3-6-30(27)25-45-21-19-44(20-22-45)24-28-7-12-34-32(23-28)33(29-8-10-31(11-9-29)48-37(38,39)40)26-46(34)18-4-15-43-35(47)36(41)13-16-42-17-14-36/h2-3,5-12,23,26,42H,4,13-22,24-25,41H2,1H3,(H,43,47).

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

4-amino-N-[3-[5-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 662.80 g/mol, XLogP of 5.42, 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-[5-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).