(4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C29H21F10NO4 — CID 11556426

About (4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11556426) has the molecular formula C29H21F10NO4 and a molecular weight of 637.47 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 11556426
• Molecular Formula: C29H21F10NO4
• Molecular Weight: 637.47 g/mol
• Exact Mass: 637.13
• IUPAC Name: (4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)=O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C29H21F10NO4/c1-13-25(15-6-18(28(34,35)36)9-19(7-15)29(37,38)39)44-26(42)40(13)12-16-8-17(27(31,32)33)4-5-20(16)22-10-21(14(2)41)23(30)11-24(22)43-3/h4-11,13,25H,12H2,1-3H3/t13-,25-/m0/s1
• InChIKey: AAUQKEATBXCPNP-CANCMXDXSA-N
• XLogP: 8.84
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.47
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 11556426) is (4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)=O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

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

The InChIKey is AAUQKEATBXCPNP-CANCMXDXSA-N. The full InChI is InChI=1S/C29H21F10NO4/c1-13-25(15-6-18(28(34,35)36)9-19(7-15)29(37,38)39)44-26(42)40(13)12-16-8-17(27(31,32)33)4-5-20(16)22-10-21(14(2)41)23(30)11-24(22)43-3/h4-11,13,25H,12H2,1-3H3/t13-,25-/m0/s1.

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

(4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 637.47 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11556426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).