4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline

C18H20ClF3N3OS+ — CID 8894883

About 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline

4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline (PubChem CID 8894883) has the molecular formula C18H20ClF3N3OS+ and a molecular weight of 418.89 g/mol. Its IUPAC name is 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
• PubChem CID: 8894883
• Molecular Formula: C18H20ClF3N3OS+
• Molecular Weight: 418.89 g/mol
• Exact Mass: 418.10
• IUPAC Name: 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3ncc(C(F)(F)F)cc3Cl)O2)cc1
• InChI: InChI=1S/C18H19ClF3N3OS/c1-25(2)13-5-3-11(4-6-13)16-23-9-14(26-16)10-27-17-15(19)7-12(8-24-17)18(20,21)22/h3-8,14,16,23H,9-10H2,1-2H3/p+1/t14-,16-/m0/s1
• InChIKey: LIQIDXSPOKZLKZ-HOCLYGCPSA-O
• XLogP: 3.57
• TPSA: 41.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.89
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline (CID 8894883) is 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3ncc(C(F)(F)F)cc3Cl)O2)cc1.

What is the InChIKey of 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?

The InChIKey is LIQIDXSPOKZLKZ-HOCLYGCPSA-O. The full InChI is InChI=1S/C18H19ClF3N3OS/c1-25(2)13-5-3-11(4-6-13)16-23-9-14(26-16)10-27-17-15(19)7-12(8-24-17)18(20,21)22/h3-8,14,16,23H,9-10H2,1-2H3/p+1/t14-,16-/m0/s1.

What are the key properties of 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?

4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline has a molecular weight of 418.89 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 8894883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).