2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C19H20Cl3F4N5O4 — CID 87641261

About 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 87641261) has the molecular formula C19H20Cl3F4N5O4 and a molecular weight of 564.75 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 87641261
• Molecular Formula: C19H20Cl3F4N5O4
• Molecular Weight: 564.75 g/mol
• Exact Mass: 563.05
• IUPAC Name: 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: O=CNC(N1CCN(c2ccc(N3CC(CNC(=O)C(F)(F)F)OC3=O)cc2)C[C@@H]1F)C(Cl)(Cl)Cl
• InChI: InChI=1S/C19H20Cl3F4N5O4/c20-18(21,22)15(28-10-32)30-6-5-29(9-14(30)23)11-1-3-12(4-2-11)31-8-13(35-17(31)34)7-27-16(33)19(24,25)26/h1-4,10,13-15H,5-9H2,(H,27,33)(H,28,32)/t13?,14-,15?/m1/s1
• InChIKey: MMYMQLHEQSJNAF-SHARSMKWSA-N
• XLogP: 2.55
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	2.55
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 87641261) is 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is O=CNC(N1CCN(c2ccc(N3CC(CNC(=O)C(F)(F)F)OC3=O)cc2)C[C@@H]1F)C(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is MMYMQLHEQSJNAF-SHARSMKWSA-N. The full InChI is InChI=1S/C19H20Cl3F4N5O4/c20-18(21,22)15(28-10-32)30-6-5-29(9-14(30)23)11-1-3-12(4-2-11)31-8-13(35-17(31)34)7-27-16(33)19(24,25)26/h1-4,10,13-15H,5-9H2,(H,27,33)(H,28,32)/t13?,14-,15?/m1/s1.

What are the key properties of 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 564.75 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 87641261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).