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

C21H22Cl3FN4O3 — CID 59753980

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

2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 59753980) has the molecular formula C21H22Cl3FN4O3 and a molecular weight of 503.79 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 59753980
• Molecular Formula: C21H22Cl3FN4O3
• Molecular Weight: 503.79 g/mol
• Exact Mass: 502.07
• IUPAC Name: 2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: [C-]#[N+]C(CC)=C1CCN(c2ccc(N3C[C@H](CNC(=O)C(Cl)(Cl)Cl)OC3=O)cc2F)CC1
• InChI: InChI=1S/C21H22Cl3FN4O3/c1-3-17(26-2)13-6-8-28(9-7-13)18-5-4-14(10-16(18)25)29-12-15(32-20(29)31)11-27-19(30)21(22,23)24/h4-5,10,15H,3,6-9,11-12H2,1H3,(H,27,30)/t15-/m0/s1
• InChIKey: OGWAZCKDUIKXES-HNNXBMFYSA-N
• XLogP: 4.82
• TPSA: 66.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.79
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 59753980) is 2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is [C-]#[N+]C(CC)=C1CCN(c2ccc(N3C[C@H](CNC(=O)C(Cl)(Cl)Cl)OC3=O)cc2F)CC1.

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

The InChIKey is OGWAZCKDUIKXES-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22Cl3FN4O3/c1-3-17(26-2)13-6-8-28(9-7-13)18-5-4-14(10-16(18)25)29-12-15(32-20(29)31)11-27-19(30)21(22,23)24/h4-5,10,15H,3,6-9,11-12H2,1H3,(H,27,30)/t15-/m0/s1.

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

2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 503.79 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 59753980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).