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

C20H13F9INO3 — CID 87791818

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

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 87791818) has the molecular formula C20H13F9INO3 and a molecular weight of 613.21 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 87791818
• Molecular Formula: C20H13F9INO3
• Molecular Weight: 613.21 g/mol
• Exact Mass: 612.98
• IUPAC Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(OC(F)(F)F)ccc1I
• InChI: InChI=1S/C20H13F9INO3/c1-9-16(10-4-12(18(21,22)23)7-13(5-10)19(24,25)26)33-17(32)31(9)8-11-6-14(2-3-15(11)30)34-20(27,28)29/h2-7,9,16H,8H2,1H3
• InChIKey: HTPWROCPSMCFLH-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.21
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 87791818) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(OC(F)(F)F)ccc1I.

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

The InChIKey is HTPWROCPSMCFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F9INO3/c1-9-16(10-4-12(18(21,22)23)7-13(5-10)19(24,25)26)33-17(32)31(9)8-11-6-14(2-3-15(11)30)34-20(27,28)29/h2-7,9,16H,8H2,1H3.

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

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 613.21 g/mol, XLogP of 7.31, 4 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-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 87791818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).