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

C28H18F9NO2S — CID 72987390

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

3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 72987390) has the molecular formula C28H18F9NO2S and a molecular weight of 603.51 g/mol. Its IUPAC name is 3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 72987390
• Molecular Formula: C28H18F9NO2S
• Molecular Weight: 603.51 g/mol
• Exact Mass: 603.09
• IUPAC Name: 3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cc2ccccc2s1
• InChI: InChI=1S/C28H18F9NO2S/c1-14-24(16-8-19(27(32,33)34)12-20(9-16)28(35,36)37)40-25(39)38(14)13-17-10-18(26(29,30)31)6-7-21(17)23-11-15-4-2-3-5-22(15)41-23/h2-12,14,24H,13H2,1H3
• InChIKey: JIKRSBDYRIGEFL-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 72987390) is 3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cc2ccccc2s1.

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

The InChIKey is JIKRSBDYRIGEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F9NO2S/c1-14-24(16-8-19(27(32,33)34)12-20(9-16)28(35,36)37)40-25(39)38(14)13-17-10-18(26(29,30)31)6-7-21(17)23-11-15-4-2-3-5-22(15)41-23/h2-12,14,24H,13H2,1H3.

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

3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 603.51 g/mol, XLogP of 9.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 72987390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).