(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one

C28H28F4N2O3 — CID 11627703

About (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one (PubChem CID 11627703) has the molecular formula C28H28F4N2O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one
• PubChem CID: 11627703
• Molecular Formula: C28H28F4N2O3
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccnc(C)c2)[C@@H]1C
• InChI: InChI=1S/C28H28F4N2O3/c1-15(2)22-12-23(25(36-5)13-24(22)29)21-7-6-20(28(30,31)32)11-19(21)14-34-17(4)26(37-27(34)35)18-8-9-33-16(3)10-18/h6-13,15,17,26H,14H2,1-5H3/t17-,26-/m0/s1
• InChIKey: XBVKAXZOGAXKBK-QLXKLKPCSA-N
• XLogP: 7.43
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one (CID 11627703) is (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccnc(C)c2)[C@@H]1C.

What is the InChIKey of (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one?

The InChIKey is XBVKAXZOGAXKBK-QLXKLKPCSA-N. The full InChI is InChI=1S/C28H28F4N2O3/c1-15(2)22-12-23(25(36-5)13-24(22)29)21-7-6-20(28(30,31)32)11-19(21)14-34-17(4)26(37-27(34)35)18-8-9-33-16(3)10-18/h6-13,15,17,26H,14H2,1-5H3/t17-,26-/m0/s1.

What are the key properties of (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one?

(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one has a molecular weight of 516.54 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(2-methyl-4-pyridinyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 11627703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).