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

C27H21F9N2O3 — CID 11592394

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

(4S,5R)-3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11592394) has the molecular formula C27H21F9N2O3 and a molecular weight of 592.46 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(5-amino-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-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 11592394
• Molecular Formula: C27H21F9N2O3
• Molecular Weight: 592.46 g/mol
• Exact Mass: 592.14
• IUPAC Name: (4S,5R)-3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1ccc(N)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/C27H21F9N2O3/c1-13-23(14-7-17(26(31,32)33)10-18(8-14)27(34,35)36)41-24(39)38(13)12-15-9-16(25(28,29)30)3-5-20(15)21-11-19(37)4-6-22(21)40-2/h3-11,13,23H,12,37H2,1-2H3/t13-,23-/m0/s1
• InChIKey: SHAOPSFICOOMAF-NPMABZOXSA-N
• XLogP: 8.08
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.46
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(5-amino-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-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 11592394) is (4S,5R)-3-[[2-(5-amino-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-amino-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-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(N)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-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is SHAOPSFICOOMAF-NPMABZOXSA-N. The full InChI is InChI=1S/C27H21F9N2O3/c1-13-23(14-7-17(26(31,32)33)10-18(8-14)27(34,35)36)41-24(39)38(13)12-15-9-16(25(28,29)30)3-5-20(15)21-11-19(37)4-6-22(21)40-2/h3-11,13,23H,12,37H2,1-2H3/t13-,23-/m0/s1.

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

(4S,5R)-3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 592.46 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(5-amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11592394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).