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

C19H22Cl2FN3O5 — CID 18684832

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

2,2-dichloro-N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 18684832) has the molecular formula C19H22Cl2FN3O5 and a molecular weight of 462.31 g/mol. Its IUPAC name is 2,2-dichloro-N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 18684832
• Molecular Formula: C19H22Cl2FN3O5
• Molecular Weight: 462.31 g/mol
• Exact Mass: 461.09
• IUPAC Name: 2,2-dichloro-N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: O=C(NC[C@H]1CN(c2ccc(C3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1)C(Cl)Cl
• InChI: InChI=1S/C19H22Cl2FN3O5/c20-17(21)18(28)23-8-13-9-25(19(29)30-13)12-1-2-14(15(22)7-12)11-3-5-24(6-4-11)16(27)10-26/h1-2,7,11,13,17,26H,3-6,8-10H2,(H,23,28)/t13-/m0/s1
• InChIKey: KDTCDTYGWADCPZ-ZDUSSCGKSA-N
• XLogP: 1.77
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.31
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dichloro-N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 18684832) is 2,2-dichloro-N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

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

The canonical SMILES for 2,2-dichloro-N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is O=C(NC[C@H]1CN(c2ccc(C3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1)C(Cl)Cl.

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

The InChIKey is KDTCDTYGWADCPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22Cl2FN3O5/c20-17(21)18(28)23-8-13-9-25(19(29)30-13)12-1-2-14(15(22)7-12)11-3-5-24(6-4-11)16(27)10-26/h1-2,7,11,13,17,26H,3-6,8-10H2,(H,23,28)/t13-/m0/s1.

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

2,2-dichloro-N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 462.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 18684832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).