(4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C30H24F10INO3 — CID 87923040

About (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 87923040) has the molecular formula C30H24F10INO3 and a molecular weight of 763.41 g/mol. Its IUPAC name is (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 87923040
• Molecular Formula: C30H24F10INO3
• Molecular Weight: 763.41 g/mol
• Exact Mass: 763.06
• IUPAC Name: (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1c(I)cc(C(F)(F)F)cc1[C@@H]1OC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C30H24F10INO3/c1-13(2)19-10-20(24(44-4)11-22(19)31)25-21(8-18(9-23(25)41)30(38,39)40)26-14(3)42(27(43)45-26)12-15-5-16(28(32,33)34)7-17(6-15)29(35,36)37/h5-11,13-14,26H,12H2,1-4H3/t14-,26-/m1/s1
• InChIKey: HUAYDYGYQGSDGC-IYJVBRSBSA-N
• XLogP: 10.37
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.41
LogP ≤ 5	10.37
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 (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 87923040) is (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1c(I)cc(C(F)(F)F)cc1[C@@H]1OC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is HUAYDYGYQGSDGC-IYJVBRSBSA-N. The full InChI is InChI=1S/C30H24F10INO3/c1-13(2)19-10-20(24(44-4)11-22(19)31)25-21(8-18(9-23(25)41)30(38,39)40)26-14(3)42(27(43)45-26)12-15-5-16(28(32,33)34)7-17(6-15)29(35,36)37/h5-11,13-14,26H,12H2,1-4H3/t14-,26-/m1/s1.

What are the key properties of (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

(4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 763.41 g/mol, XLogP of 10.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 87923040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).