(4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C21H20BrF4N3O2 — CID 118600344

About (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118600344) has the molecular formula C21H20BrF4N3O2 and a molecular weight of 502.31 g/mol. Its IUPAC name is (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 118600344
• Molecular Formula: C21H20BrF4N3O2
• Molecular Weight: 502.31 g/mol
• Exact Mass: 501.07
• IUPAC Name: (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: Cc1cc([C@H]2OC(=O)N(Cc3cc(N4CC(F)C4)ncc3Br)[C@H]2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H20BrF4N3O2/c1-11-3-13(5-15(4-11)21(24,25)26)19-12(2)29(20(30)31-19)8-14-6-18(27-7-17(14)22)28-9-16(23)10-28/h3-7,12,16,19H,8-10H2,1-2H3/t12-,19-/m0/s1
• InChIKey: VDUYTAQPLITIGH-BUXKBTBVSA-N
• XLogP: 5.41
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.31
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118600344) is (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(N4CC(F)C4)ncc3Br)[C@H]2C)cc(C(F)(F)F)c1.

What is the InChIKey of (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is VDUYTAQPLITIGH-BUXKBTBVSA-N. The full InChI is InChI=1S/C21H20BrF4N3O2/c1-11-3-13(5-15(4-11)21(24,25)26)19-12(2)29(20(30)31-19)8-14-6-18(27-7-17(14)22)28-9-16(23)10-28/h3-7,12,16,19H,8-10H2,1-2H3/t12-,19-/m0/s1.

What are the key properties of (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

(4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 502.31 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118600344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).