(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C27H26F9NO4 — CID 25191006

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 25191006) has the molecular formula C27H26F9NO4 and a molecular weight of 599.49 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 25191006
• Molecular Formula: C27H26F9NO4
• Molecular Weight: 599.49 g/mol
• Exact Mass: 599.17
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCOCC1
• InChI: InChI=1S/C27H26F9NO4/c1-14-22(16-9-19(26(31,32)33)12-20(10-16)27(34,35)36)41-24(38)37(14)13-17-11-18(25(28,29)30)3-4-21(17)23(39-2)15-5-7-40-8-6-15/h3-4,9-12,14-15,22-23H,5-8,13H2,1-2H3/t14-,22-,23?/m0/s1
• InChIKey: ILHBCPMKLPFTRE-BSLYAMTRSA-N
• XLogP: 7.94
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.49
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 25191006) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCOCC1.

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

The InChIKey is ILHBCPMKLPFTRE-BSLYAMTRSA-N. The full InChI is InChI=1S/C27H26F9NO4/c1-14-22(16-9-19(26(31,32)33)12-20(10-16)27(34,35)36)41-24(38)37(14)13-17-11-18(25(28,29)30)3-4-21(17)23(39-2)15-5-7-40-8-6-15/h3-4,9-12,14-15,22-23H,5-8,13H2,1-2H3/t14-,22-,23?/m0/s1.

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 599.49 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25191006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).