4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide

C33H36ClF4N5O3 — CID 22265033

About 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide

4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 22265033) has the molecular formula C33H36ClF4N5O3 and a molecular weight of 662.13 g/mol. Its IUPAC name is 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
• PubChem CID: 22265033
• Molecular Formula: C33H36ClF4N5O3
• Molecular Weight: 662.13 g/mol
• Exact Mass: 661.24
• IUPAC Name: 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
• SMILES: CC1CN(C(=O)COc2ccc(Cl)cc2CN2CCN(C(=O)Nc3ccc(F)c(F)c3F)CC2)C(C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C33H36ClF4N5O3/c1-21-17-43(22(2)16-42(21)18-23-3-6-26(35)7-4-23)30(44)20-46-29-10-5-25(34)15-24(29)19-40-11-13-41(14-12-40)33(45)39-28-9-8-27(36)31(37)32(28)38/h3-10,15,21-22H,11-14,16-20H2,1-2H3,(H,39,45)
• InChIKey: UQZDUFFHZOEGII-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.13
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (CID 22265033) is 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is CC1CN(C(=O)COc2ccc(Cl)cc2CN2CCN(C(=O)Nc3ccc(F)c(F)c3F)CC2)C(C)CN1Cc1ccc(F)cc1.

What is the InChIKey of 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?

The InChIKey is UQZDUFFHZOEGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF4N5O3/c1-21-17-43(22(2)16-42(21)18-23-3-6-26(35)7-4-23)30(44)20-46-29-10-5-25(34)15-24(29)19-40-11-13-41(14-12-40)33(45)39-28-9-8-27(36)31(37)32(28)38/h3-10,15,21-22H,11-14,16-20H2,1-2H3,(H,39,45).

What are the key properties of 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?

4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 662.13 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 22265033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).