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

C27H26F4N2O3 — CID 11684781

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

(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one (PubChem CID 11684781) has the molecular formula C27H26F4N2O3 and a molecular weight of 502.51 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-pyridin-4-yl-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-pyridin-4-yl-1,3-oxazolidin-2-one
• PubChem CID: 11684781
• Molecular Formula: C27H26F4N2O3
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.19
• IUPAC Name: (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccncc2)[C@@H]1C
• InChI: InChI=1S/C27H26F4N2O3/c1-15(2)21-12-22(24(35-4)13-23(21)28)20-6-5-19(27(29,30)31)11-18(20)14-33-16(3)25(36-26(33)34)17-7-9-32-10-8-17/h5-13,15-16,25H,14H2,1-4H3/t16-,25-/m0/s1
• InChIKey: DIJXDGRKMMVYKY-LMKMVOKYSA-N
• XLogP: 7.12
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	7.12
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-pyridin-4-yl-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-pyridin-4-yl-1,3-oxazolidin-2-one (CID 11684781) is (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccncc2)[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-pyridin-4-yl-1,3-oxazolidin-2-one?

The InChIKey is DIJXDGRKMMVYKY-LMKMVOKYSA-N. The full InChI is InChI=1S/C27H26F4N2O3/c1-15(2)21-12-22(24(35-4)13-23(21)28)20-6-5-19(27(29,30)31)11-18(20)14-33-16(3)25(36-26(33)34)17-7-9-32-10-8-17/h5-13,15-16,25H,14H2,1-4H3/t16-,25-/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-pyridin-4-yl-1,3-oxazolidin-2-one?

(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one has a molecular weight of 502.51 g/mol, XLogP of 7.12, 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-pyridin-4-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11684781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).