N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide

C29H30ClFIN3O3 — CID 69104889

About N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide

N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide (PubChem CID 69104889) has the molecular formula C29H30ClFIN3O3 and a molecular weight of 649.93 g/mol. Its IUPAC name is N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide
• PubChem CID: 69104889
• Molecular Formula: C29H30ClFIN3O3
• Molecular Weight: 649.93 g/mol
• Exact Mass: 649.10
• IUPAC Name: N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide
• SMILES: C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2CNC(=O)c2ccccc2I)[C@@H](C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C29H30ClFIN3O3/c1-19-16-35(20(2)15-34(19)17-21-7-10-24(31)11-8-21)28(36)18-38-27-12-9-23(30)13-22(27)14-33-29(37)25-5-3-4-6-26(25)32/h3-13,19-20H,14-18H2,1-2H3,(H,33,37)/t19-,20+/m1/s1
• InChIKey: SJQMAZOEKMQCER-UXHICEINSA-N
• XLogP: 5.51
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.93
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide?

The IUPAC name of N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide (CID 69104889) is N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide.

What is the SMILES notation for N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide?

The canonical SMILES for N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide is C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2CNC(=O)c2ccccc2I)[C@@H](C)CN1Cc1ccc(F)cc1.

What is the InChIKey of N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide?

The InChIKey is SJQMAZOEKMQCER-UXHICEINSA-N. The full InChI is InChI=1S/C29H30ClFIN3O3/c1-19-16-35(20(2)15-34(19)17-21-7-10-24(31)11-8-21)28(36)18-38-27-12-9-23(30)13-22(27)14-33-29(37)25-5-3-4-6-26(25)32/h3-13,19-20H,14-18H2,1-2H3,(H,33,37)/t19-,20+/m1/s1.

What are the key properties of N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide?

N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide has a molecular weight of 649.93 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2-iodobenzamide is sourced from PubChem (CID 69104889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).