3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile

C22H21FN6O2 — CID 11718711

About 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile

3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile (PubChem CID 11718711) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile
• PubChem CID: 11718711
• Molecular Formula: C22H21FN6O2
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.17
• IUPAC Name: 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile
• SMILES: N#CCCNCc1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cc1
• InChI: InChI=1S/C22H21FN6O2/c23-21-12-18(29-15-19(31-22(29)30)14-28-11-10-26-27-28)6-7-20(21)17-4-2-16(3-5-17)13-25-9-1-8-24/h2-7,10-12,19,25H,1,9,13-15H2/t19-/m0/s1
• InChIKey: FJDZZHRKFXGJJG-IBGZPJMESA-N
• XLogP: 3.11
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.45
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile?

The IUPAC name of 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile (CID 11718711) is 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile.

What is the SMILES notation for 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile?

The canonical SMILES for 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile is N#CCCNCc1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cc1.

What is the InChIKey of 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile?

The InChIKey is FJDZZHRKFXGJJG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21FN6O2/c23-21-12-18(29-15-19(31-22(29)30)14-28-11-10-26-27-28)6-7-20(21)17-4-2-16(3-5-17)13-25-9-1-8-24/h2-7,10-12,19,25H,1,9,13-15H2/t19-/m0/s1.

What are the key properties of 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile?

3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile has a molecular weight of 420.45 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile is sourced from PubChem (CID 11718711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).