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

C20H20F4N4O3 — CID 90952029

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

2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 90952029) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 90952029
• Molecular Formula: C20H20F4N4O3
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.15
• IUPAC Name: 2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: [C-]#[N+]C=C1CCN(c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)CC1C
• InChI: InChI=1S/C20H20F4N4O3/c1-12-10-27(6-5-13(12)8-25-2)17-4-3-14(7-16(17)21)28-11-15(31-19(28)30)9-26-18(29)20(22,23)24/h3-4,7-8,12,15H,5-6,9-11H2,1H3,(H,26,29)/t12?,15-/m0/s1
• InChIKey: ISMGIRYZNJAWBO-CVRLYYSRSA-N
• XLogP: 3.48
• TPSA: 66.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	3.48
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': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 90952029) is 2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is [C-]#[N+]C=C1CCN(c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)CC1C.

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

The InChIKey is ISMGIRYZNJAWBO-CVRLYYSRSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-12-10-27(6-5-13(12)8-25-2)17-4-3-14(7-16(17)21)28-11-15(31-19(28)30)9-26-18(29)20(22,23)24/h3-4,7-8,12,15H,5-6,9-11H2,1H3,(H,26,29)/t12?,15-/m0/s1.

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

2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 440.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 90952029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).