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

C27H26F4N2O4 — CID 11526443

IUPAC(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(1-oxidopyridin-1-ium-4-yl)-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc[n+]([O-])cc2)[C@@H]1C
InChIInChI=1S/C27H26F4N2O4/c1-15(2)21-12-22(24(36-4)13-23(21)28)20-6-5-19(27(29,30)31)11-18(20)14-33-16(3)25(37-26(33)34)17-7-9-32(35)10-8-17/h5-13,15-16,25H,14H2,1-4H3/t16-,25-/m0/s1
InChIKeyGSYWFMMOXZBCAU-LMKMVOKYSA-N
MW518.51 g/mol
LogP6.36
Rot. Bonds6

About (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(1-oxidopyridin-1-ium-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-(1-oxidopyridin-1-ium-4-yl)-1,3-oxazolidin-2-one (PubChem CID 11526443) has the molecular formula C27H26F4N2O4 and a molecular weight of 518.51 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-(1-oxidopyridin-1-ium-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-(1-oxidopyridin-1-ium-4-yl)-1,3-oxazolidin-2-one
PubChem CID11526443
Molecular FormulaC27H26F4N2O4
Molecular Weight518.51 g/mol
Exact Mass518.18
IUPAC Name(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(1-oxidopyridin-1-ium-4-yl)-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc[n+]([O-])cc2)[C@@H]1C
InChIInChI=1S/C27H26F4N2O4/c1-15(2)21-12-22(24(36-4)13-23(21)28)20-6-5-19(27(29,30)31)11-18(20)14-33-16(3)25(37-26(33)34)17-7-9-32(35)10-8-17/h5-13,15-16,25H,14H2,1-4H3/t16-,25-/m0/s1
InChIKeyGSYWFMMOXZBCAU-LMKMVOKYSA-N
XLogP6.36
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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-(1-oxidopyridin-1-ium-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-(1-oxidopyridin-1-ium-4-yl)-1,3-oxazolidin-2-one (CID 11526443) is (4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(1-oxidopyridin-1-ium-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-(1-oxidopyridin-1-ium-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-(1-oxidopyridin-1-ium-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](c2cc[n+]([O-])cc2)[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-(1-oxidopyridin-1-ium-4-yl)-1,3-oxazolidin-2-one?
The InChIKey is GSYWFMMOXZBCAU-LMKMVOKYSA-N. The full InChI is InChI=1S/C27H26F4N2O4/c1-15(2)21-12-22(24(36-4)13-23(21)28)20-6-5-19(27(29,30)31)11-18(20)14-33-16(3)25(37-26(33)34)17-7-9-32(35)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-(1-oxidopyridin-1-ium-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-(1-oxidopyridin-1-ium-4-yl)-1,3-oxazolidin-2-one has a molecular weight of 518.51 g/mol, XLogP of 6.36, 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-(1-oxidopyridin-1-ium-4-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 11526443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).