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

C30H32F9NO3 — CID 123333338

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

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-ethyl-3-(oxolan-3-yl)butyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 123333338) has the molecular formula C30H32F9NO3 and a molecular weight of 625.57 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-ethyl-3-(oxolan-3-yl)butyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-ethyl-3-(oxolan-3-yl)butyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 123333338
• Molecular Formula: C30H32F9NO3
• Molecular Weight: 625.57 g/mol
• Exact Mass: 625.22
• IUPAC Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-ethyl-3-(oxolan-3-yl)butyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CCC(Cc1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C)C(C)C1CCOC1
• InChI: InChI=1S/C30H32F9NO3/c1-4-18(16(2)20-7-8-42-15-20)9-19-5-6-23(28(31,32)33)12-22(19)14-40-17(3)26(43-27(40)41)21-10-24(29(34,35)36)13-25(11-21)30(37,38)39/h5-6,10-13,16-18,20,26H,4,7-9,14-15H2,1-3H3
• InChIKey: VIVGLWMZLXQLCM-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.57
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-ethyl-3-(oxolan-3-yl)butyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 123333338) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-ethyl-3-(oxolan-3-yl)butyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-ethyl-3-(oxolan-3-yl)butyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCC(Cc1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C)C(C)C1CCOC1.

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

The InChIKey is VIVGLWMZLXQLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F9NO3/c1-4-18(16(2)20-7-8-42-15-20)9-19-5-6-23(28(31,32)33)12-22(19)14-40-17(3)26(43-27(40)41)21-10-24(29(34,35)36)13-25(11-21)30(37,38)39/h5-6,10-13,16-18,20,26H,4,7-9,14-15H2,1-3H3.

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

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-ethyl-3-(oxolan-3-yl)butyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 625.57 g/mol, XLogP of 9.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-ethyl-3-(oxolan-3-yl)butyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123333338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).