5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate

C25H31Cl2FN3O3S- — CID 157195862

About 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate

5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate (PubChem CID 157195862) has the molecular formula C25H31Cl2FN3O3S- and a molecular weight of 543.51 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
• PubChem CID: 157195862
• Molecular Formula: C25H31Cl2FN3O3S-
• Molecular Weight: 543.51 g/mol
• Exact Mass: 542.15
• IUPAC Name: 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
• SMILES: CS(=O)[O-].C[C@H](c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(N)=O)cc2C2CC2)C[C@@H]1C
• InChI: InChI=1S/C24H28Cl2FN3O.CH4O2S/c1-14-12-29(5-6-30(14)15(2)17-7-19(25)10-20(26)8-17)13-18-9-23(27)22(24(28)31)11-21(18)16-3-4-16;1-4(2)3/h7-11,14-16H,3-6,12-13H2,1-2H3,(H2,28,31);1H3,(H,2,3)/p-1/t14-,15+;/m0./s1
• InChIKey: YJLSVHGFJXHQDY-LDXVYITESA-M
• XLogP: 4.87
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate?

The IUPAC name of 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate (CID 157195862) is 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate.

What is the SMILES notation for 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate?

The canonical SMILES for 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate is CS(=O)[O-].C[C@H](c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(N)=O)cc2C2CC2)C[C@@H]1C.

What is the InChIKey of 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate?

The InChIKey is YJLSVHGFJXHQDY-LDXVYITESA-M. The full InChI is InChI=1S/C24H28Cl2FN3O.CH4O2S/c1-14-12-29(5-6-30(14)15(2)17-7-19(25)10-20(26)8-17)13-18-9-23(27)22(24(28)31)11-21(18)16-3-4-16;1-4(2)3/h7-11,14-16H,3-6,12-13H2,1-2H3,(H2,28,31);1H3,(H,2,3)/p-1/t14-,15+;/m0./s1.

What are the key properties of 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate?

5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate has a molecular weight of 543.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate is sourced from PubChem (CID 157195862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).