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

C32H34Cl2F3N5O2 — CID 129185739

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

2-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide (PubChem CID 129185739) has the molecular formula C32H34Cl2F3N5O2 and a molecular weight of 648.56 g/mol. Its IUPAC name is 2-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide
• PubChem CID: 129185739
• Molecular Formula: C32H34Cl2F3N5O2
• Molecular Weight: 648.56 g/mol
• Exact Mass: 647.20
• IUPAC Name: 2-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide
• SMILES: NCC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
• InChI: InChI=1S/C32H34Cl2F3N5O2/c33-28-3-1-4-29(34)27(28)20-41-15-13-40(14-16-41)19-22-5-10-30-25(17-22)26(21-42(30)12-2-11-39-31(43)18-38)23-6-8-24(9-7-23)44-32(35,36)37/h1,3-10,17,21H,2,11-16,18-20,38H2,(H,39,43)
• InChIKey: MEKCOXVYEPDDTD-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 75.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide?

The IUPAC name of 2-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide (CID 129185739) is 2-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide.

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

The canonical SMILES for 2-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide is NCC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.

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

The InChIKey is MEKCOXVYEPDDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2F3N5O2/c33-28-3-1-4-29(34)27(28)20-41-15-13-40(14-16-41)19-22-5-10-30-25(17-22)26(21-42(30)12-2-11-39-31(43)18-38)23-6-8-24(9-7-23)44-32(35,36)37/h1,3-10,17,21H,2,11-16,18-20,38H2,(H,39,43).

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

2-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide has a molecular weight of 648.56 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide is sourced from PubChem (CID 129185739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).