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

C27H27F9N2O2 — CID 16658871

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[cyclobutyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 16658871) 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-[[cyclobutyl(ethyl)amino]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-[[cyclobutyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 16658871
• 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-[[cyclobutyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CCN(Cc1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCC1
• InChI: InChI=1S/C27H27F9N2O2/c1-3-37(22-5-4-6-22)13-16-7-8-19(25(28,29)30)11-18(16)14-38-15(2)23(40-24(38)39)17-9-20(26(31,32)33)12-21(10-17)27(34,35)36/h7-12,15,22-23H,3-6,13-14H2,1-2H3/t15-,23-/m0/s1
• InChIKey: SVZIGJYCTSMSPN-WNSKOXEYSA-N
• XLogP: 8.20
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	8.20
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-[[cyclobutyl(ethyl)amino]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-[[cyclobutyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 16658871) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[cyclobutyl(ethyl)amino]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-[[cyclobutyl(ethyl)amino]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-[[cyclobutyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCN(Cc1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCC1.

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

The InChIKey is SVZIGJYCTSMSPN-WNSKOXEYSA-N. The full InChI is InChI=1S/C27H27F9N2O2/c1-3-37(22-5-4-6-22)13-16-7-8-19(25(28,29)30)11-18(16)14-38-15(2)23(40-24(38)39)17-9-20(26(31,32)33)12-21(10-17)27(34,35)36/h7-12,15,22-23H,3-6,13-14H2,1-2H3/t15-,23-/m0/s1.

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[cyclobutyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 582.51 g/mol, XLogP of 8.20, 7 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-[[cyclobutyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 16658871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).