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

C37H45F3N6O3 — CID 129186170

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

4-amino-N-[3-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129186170) has the molecular formula C37H45F3N6O3 and a molecular weight of 678.80 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[4-[(2-methoxyphenyl)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-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 129186170
• Molecular Formula: C37H45F3N6O3
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.35
• IUPAC Name: 4-amino-N-[3-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• SMILES: COc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1
• InChI: InChI=1S/C37H45F3N6O3/c1-48-34-6-3-2-5-29(34)25-45-21-19-44(20-22-45)24-27-7-12-33-31(23-27)32(28-8-10-30(11-9-28)49-37(38,39)40)26-46(33)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: OZVNGTJTHKVEFZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 97.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.80
LogP ≤ 5	5.12
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 4-amino-N-[3-[5-[[4-[(2-methoxyphenyl)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-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129186170) is 4-amino-N-[3-[5-[[4-[(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is COc1ccccc1CN1CCN(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-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is OZVNGTJTHKVEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N6O3/c1-48-34-6-3-2-5-29(34)25-45-21-19-44(20-22-45)24-27-7-12-33-31(23-27)32(28-8-10-30(11-9-28)49-37(38,39)40)26-46(33)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-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

4-amino-N-[3-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 678.80 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129186170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).