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

C26H19F7N2O5 — CID 59135211

IUPAC(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C26H19F7N2O5/c1-13-23(14-7-17(26(31,32)33)10-18(27)9-14)40-24(36)34(13)12-15-8-16(25(28,29)30)3-5-20(15)21-11-19(35(37)38)4-6-22(21)39-2/h3-11,13,23H,12H2,1-2H3/t13-,23-/m0/s1
InChIKeyJONDYJJNHGSQOF-NPMABZOXSA-N
MW572.43 g/mol
LogP7.53
Rot. Bonds6

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

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 59135211) has the molecular formula C26H19F7N2O5 and a molecular weight of 572.43 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID59135211
Molecular FormulaC26H19F7N2O5
Molecular Weight572.43 g/mol
Exact Mass572.12
IUPAC Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C26H19F7N2O5/c1-13-23(14-7-17(26(31,32)33)10-18(27)9-14)40-24(36)34(13)12-15-8-16(25(28,29)30)3-5-20(15)21-11-19(35(37)38)4-6-22(21)39-2/h3-11,13,23H,12H2,1-2H3/t13-,23-/m0/s1
InChIKeyJONDYJJNHGSQOF-NPMABZOXSA-N
XLogP7.53
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.43
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 59135211) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc([N+](=O)[O-])cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is JONDYJJNHGSQOF-NPMABZOXSA-N. The full InChI is InChI=1S/C26H19F7N2O5/c1-13-23(14-7-17(26(31,32)33)10-18(27)9-14)40-24(36)34(13)12-15-8-16(25(28,29)30)3-5-20(15)21-11-19(35(37)38)4-6-22(21)39-2/h3-11,13,23H,12H2,1-2H3/t13-,23-/m0/s1.
What are the key properties of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 572.43 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59135211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).