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

C26H26BF9NO4+ — CID 163702453

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)[OH+]1
InChIInChI=1S/C26H25BF9NO4/c1-13-20(14-8-17(25(31,32)33)11-18(9-14)26(34,35)36)39-21(38)37(13)12-15-10-16(24(28,29)30)6-7-19(15)27-40-22(2,3)23(4,5)41-27/h6-11,13,20H,12H2,1-5H3/p+1/t13-,20-/m0/s1
InChIKeyKCFASYVWGBLSMC-RBZFPXEDSA-O
MW598.29 g/mol
LogP6.64
Rot. Bonds4

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 163702453) has the molecular formula C26H26BF9NO4+ and a molecular weight of 598.29 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID163702453
Molecular FormulaC26H26BF9NO4+
Molecular Weight598.29 g/mol
Exact Mass598.18
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)[OH+]1
InChIInChI=1S/C26H25BF9NO4/c1-13-20(14-8-17(25(31,32)33)11-18(9-14)26(34,35)36)39-21(38)37(13)12-15-10-16(24(28,29)30)6-7-19(15)27-40-22(2,3)23(4,5)41-27/h6-11,13,20H,12H2,1-5H3/p+1/t13-,20-/m0/s1
InChIKeyKCFASYVWGBLSMC-RBZFPXEDSA-O
XLogP6.64
TPSA51.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.29
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (CID 163702453) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)[OH+]1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is KCFASYVWGBLSMC-RBZFPXEDSA-O. The full InChI is InChI=1S/C26H25BF9NO4/c1-13-20(14-8-17(25(31,32)33)11-18(9-14)26(34,35)36)39-21(38)37(13)12-15-10-16(24(28,29)30)6-7-19(15)27-40-22(2,3)23(4,5)41-27/h6-11,13,20H,12H2,1-5H3/p+1/t13-,20-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 598.29 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-1-ium-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 163702453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).