N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide

C25H24Br3Cl2F2N5O4 — CID 87640825

About N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide

N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide (PubChem CID 87640825) has the molecular formula C25H24Br3Cl2F2N5O4 and a molecular weight of 807.11 g/mol. Its IUPAC name is N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide
• PubChem CID: 87640825
• Molecular Formula: C25H24Br3Cl2F2N5O4
• Molecular Weight: 807.11 g/mol
• Exact Mass: 802.87
• IUPAC Name: N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide
• SMILES: CC(=O)NCC1CN(c2ccc(N3CCN(C(NC(=O)c4cc(F)c(Cl)cc4Cl)C(Br)(Br)Br)C(F)C3)cc2)C(=O)O1
• InChI: InChI=1S/C25H24Br3Cl2F2N5O4/c1-13(38)33-10-16-11-37(24(40)41-16)15-4-2-14(3-5-15)35-6-7-36(21(32)12-35)23(25(26,27)28)34-22(39)17-8-20(31)19(30)9-18(17)29/h2-5,8-9,16,21,23H,6-7,10-12H2,1H3,(H,33,38)(H,34,39)
• InChIKey: OSKYIMZXVJQLNS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.11
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide?

The IUPAC name of N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide (CID 87640825) is N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide.

What is the SMILES notation for N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide?

The canonical SMILES for N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide is CC(=O)NCC1CN(c2ccc(N3CCN(C(NC(=O)c4cc(F)c(Cl)cc4Cl)C(Br)(Br)Br)C(F)C3)cc2)C(=O)O1.

What is the InChIKey of N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide?

The InChIKey is OSKYIMZXVJQLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br3Cl2F2N5O4/c1-13(38)33-10-16-11-37(24(40)41-16)15-4-2-14(3-5-15)35-6-7-36(21(32)12-35)23(25(26,27)28)34-22(39)17-8-20(31)19(30)9-18(17)29/h2-5,8-9,16,21,23H,6-7,10-12H2,1H3,(H,33,38)(H,34,39).

What are the key properties of N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide?

N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide has a molecular weight of 807.11 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide is sourced from PubChem (CID 87640825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).