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

C28H20F9NO4S — CID 87121426

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 87121426) has the molecular formula C28H20F9NO4S and a molecular weight of 637.52 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dihydroxy-1-benzothiophen-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-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 87121426
• Molecular Formula: C28H20F9NO4S
• Molecular Weight: 637.52 g/mol
• Exact Mass: 637.10
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1C1=Cc2ccccc2S1(O)O
• InChI: InChI=1S/C28H20F9NO4S/c1-14-24(16-8-19(27(32,33)34)12-20(9-16)28(35,36)37)42-25(39)38(14)13-17-10-18(26(29,30)31)6-7-21(17)23-11-15-4-2-3-5-22(15)43(23,40)41/h2-12,14,24,40-41H,13H2,1H3/t14-,24-/m0/s1
• InChIKey: MQESGALFOFAXFL-BSEYFRJRSA-N
• XLogP: 9.45
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.52
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dihydroxy-1-benzothiophen-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-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 87121426) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dihydroxy-1-benzothiophen-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-(1,1-dihydroxy-1-benzothiophen-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-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-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)ccc1C1=Cc2ccccc2S1(O)O.

What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is MQESGALFOFAXFL-BSEYFRJRSA-N. The full InChI is InChI=1S/C28H20F9NO4S/c1-14-24(16-8-19(27(32,33)34)12-20(9-16)28(35,36)37)42-25(39)38(14)13-17-10-18(26(29,30)31)6-7-21(17)23-11-15-4-2-3-5-22(15)43(23,40)41/h2-12,14,24,40-41H,13H2,1H3/t14-,24-/m0/s1.

What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 637.52 g/mol, XLogP of 9.45, 4 rotatable bonds, 2 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-(1,1-dihydroxy-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 87121426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).