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

C27H27F9N2O2 — CID 24896011

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24896011) has the molecular formula C27H27F9N2O2 and a molecular weight of 582.51 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-dimethylpiperidin-1-yl)-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-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 24896011
• Molecular Formula: C27H27F9N2O2
• Molecular Weight: 582.51 g/mol
• Exact Mass: 582.19
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1N1CCCC(C)(C)C1
• InChI: InChI=1S/C27H27F9N2O2/c1-15-22(16-9-19(26(31,32)33)12-20(10-16)27(34,35)36)40-23(39)38(15)13-17-11-18(25(28,29)30)5-6-21(17)37-8-4-7-24(2,3)14-37/h5-6,9-12,15,22H,4,7-8,13-14H2,1-3H3/t15-,22-/m0/s1
• InChIKey: KFSYQYLKCQRZNN-NYHFZMIOSA-N
• XLogP: 8.45
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-dimethylpiperidin-1-yl)-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-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24896011) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-dimethylpiperidin-1-yl)-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-(3,3-dimethylpiperidin-1-yl)-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-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1N1CCCC(C)(C)C1.

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

The InChIKey is KFSYQYLKCQRZNN-NYHFZMIOSA-N. The full InChI is InChI=1S/C27H27F9N2O2/c1-15-22(16-9-19(26(31,32)33)12-20(10-16)27(34,35)36)40-23(39)38(15)13-17-11-18(25(28,29)30)5-6-21(17)37-8-4-7-24(2,3)14-37/h5-6,9-12,15,22H,4,7-8,13-14H2,1-3H3/t15-,22-/m0/s1.

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 582.51 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24896011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).