methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate

C34H29F4NO5 — CID 25009328

About methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate

methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate (PubChem CID 25009328) has the molecular formula C34H29F4NO5 and a molecular weight of 607.60 g/mol. Its IUPAC name is methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate
• PubChem CID: 25009328
• Molecular Formula: C34H29F4NO5
• Molecular Weight: 607.60 g/mol
• Exact Mass: 607.20
• IUPAC Name: methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cccc(F)c4)[C@@H]3C)c2)c(C)c1
• InChI: InChI=1S/C34H29F4NO5/c1-19-14-23(32(40)43-4)8-11-27(19)21-9-13-30(42-3)29(17-21)28-12-10-25(34(36,37)38)15-24(28)18-39-20(2)31(44-33(39)41)22-6-5-7-26(35)16-22/h5-17,20,31H,18H2,1-4H3/t20-,31-/m0/s1
• InChIKey: AWHNSXIZDPUYIM-GEFUHLBYSA-N
• XLogP: 8.36
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.60
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate?

The IUPAC name of methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate (CID 25009328) is methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate.

What is the SMILES notation for methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate?

The canonical SMILES for methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cccc(F)c4)[C@@H]3C)c2)c(C)c1.

What is the InChIKey of methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate?

The InChIKey is AWHNSXIZDPUYIM-GEFUHLBYSA-N. The full InChI is InChI=1S/C34H29F4NO5/c1-19-14-23(32(40)43-4)8-11-27(19)21-9-13-30(42-3)29(17-21)28-12-10-25(34(36,37)38)15-24(28)18-39-20(2)31(44-33(39)41)22-6-5-7-26(35)16-22/h5-17,20,31H,18H2,1-4H3/t20-,31-/m0/s1.

What are the key properties of methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate?

methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate has a molecular weight of 607.60 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate is sourced from PubChem (CID 25009328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).