(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C27H21F9N2O4 — CID 11534543

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(C)[n+]([O-])c1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C27H21F9N2O4/c1-13-4-7-21(41-3)22(38(13)40)20-6-5-17(25(28,29)30)10-16(20)12-37-14(2)23(42-24(37)39)15-8-18(26(31,32)33)11-19(9-15)27(34,35)36/h4-11,14,23H,12H2,1-3H3/t14-,23-/m0/s1
InChIKeyDSQQRICWUAJIKM-PSLXWICFSA-N
MW608.46 g/mol
LogP7.44
Rot. Bonds5

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11534543) has the molecular formula C27H21F9N2O4 and a molecular weight of 608.46 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID11534543
Molecular FormulaC27H21F9N2O4
Molecular Weight608.46 g/mol
Exact Mass608.14
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(C)[n+]([O-])c1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C27H21F9N2O4/c1-13-4-7-21(41-3)22(38(13)40)20-6-5-17(25(28,29)30)10-16(20)12-37-14(2)23(42-24(37)39)15-8-18(26(31,32)33)11-19(9-15)27(34,35)36/h4-11,14,23H,12H2,1-3H3/t14-,23-/m0/s1
InChIKeyDSQQRICWUAJIKM-PSLXWICFSA-N
XLogP7.44
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.46
LogP ≤ 57.44
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)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11534543) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(C)[n+]([O-])c1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is DSQQRICWUAJIKM-PSLXWICFSA-N. The full InChI is InChI=1S/C27H21F9N2O4/c1-13-4-7-21(41-3)22(38(13)40)20-6-5-17(25(28,29)30)10-16(20)12-37-14(2)23(42-24(37)39)15-8-18(26(31,32)33)11-19(9-15)27(34,35)36/h4-11,14,23H,12H2,1-3H3/t14-,23-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 608.46 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-methoxy-6-methyl-1-oxidopyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11534543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).