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

C35H39Cl2F3N4O2 — CID 129193513

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

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2,2-dimethylpropanamide (PubChem CID 129193513) has the molecular formula C35H39Cl2F3N4O2 and a molecular weight of 675.62 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2,2-dimethylpropanamide
• PubChem CID: 129193513
• Molecular Formula: C35H39Cl2F3N4O2
• Molecular Weight: 675.62 g/mol
• Exact Mass: 674.24
• IUPAC Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
• InChI: InChI=1S/C35H39Cl2F3N4O2/c1-34(2,3)33(45)41-14-5-15-44-23-28(25-9-11-26(12-10-25)46-35(38,39)40)27-20-24(8-13-32(27)44)21-42-16-18-43(19-17-42)22-29-30(36)6-4-7-31(29)37/h4,6-13,20,23H,5,14-19,21-22H2,1-3H3,(H,41,45)
• InChIKey: GXCWIVWHHUCFHL-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2,2-dimethylpropanamide (CID 129193513) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2,2-dimethylpropanamide.

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

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

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

The InChIKey is GXCWIVWHHUCFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2F3N4O2/c1-34(2,3)33(45)41-14-5-15-44-23-28(25-9-11-26(12-10-25)46-35(38,39)40)27-20-24(8-13-32(27)44)21-42-16-18-43(19-17-42)22-29-30(36)6-4-7-31(29)37/h4,6-13,20,23H,5,14-19,21-22H2,1-3H3,(H,41,45).

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

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2,2-dimethylpropanamide has a molecular weight of 675.62 g/mol, XLogP of 8.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 129193513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).