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

C27H25ClF4N2O3 — CID 11685246

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

(4S,5R)-5-(2-chloro-4-pyridinyl)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11685246) has the molecular formula C27H25ClF4N2O3 and a molecular weight of 536.95 g/mol. Its IUPAC name is (4S,5R)-5-(2-chloro-4-pyridinyl)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-(2-chloro-4-pyridinyl)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 11685246
• Molecular Formula: C27H25ClF4N2O3
• Molecular Weight: 536.95 g/mol
• Exact Mass: 536.15
• IUPAC Name: (4S,5R)-5-(2-chloro-4-pyridinyl)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccnc(Cl)c2)[C@@H]1C
• InChI: InChI=1S/C27H25ClF4N2O3/c1-14(2)20-11-21(23(36-4)12-22(20)29)19-6-5-18(27(30,31)32)9-17(19)13-34-15(3)25(37-26(34)35)16-7-8-33-24(28)10-16/h5-12,14-15,25H,13H2,1-4H3/t15-,25-/m0/s1
• InChIKey: SMJXTBXGJJHKJJ-MQNRADLISA-N
• XLogP: 7.77
• 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	536.95
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-(2-chloro-4-pyridinyl)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11685246) is (4S,5R)-5-(2-chloro-4-pyridinyl)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

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

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

The InChIKey is SMJXTBXGJJHKJJ-MQNRADLISA-N. The full InChI is InChI=1S/C27H25ClF4N2O3/c1-14(2)20-11-21(23(36-4)12-22(20)29)19-6-5-18(27(30,31)32)9-17(19)13-34-15(3)25(37-26(34)35)16-7-8-33-24(28)10-16/h5-12,14-15,25H,13H2,1-4H3/t15-,25-/m0/s1.

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

(4S,5R)-5-(2-chloro-4-pyridinyl)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 536.95 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-(2-chloro-4-pyridinyl)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11685246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).