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

C27H29F9N2O2 — CID 24896101

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[di(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24896101) has the molecular formula C27H29F9N2O2 and a molecular weight of 584.52 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[di(propan-2-yl)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-[[di(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 24896101
• Molecular Formula: C27H29F9N2O2
• Molecular Weight: 584.52 g/mol
• Exact Mass: 584.21
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[di(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CC(C)N(Cc1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C(C)C
• InChI: InChI=1S/C27H29F9N2O2/c1-14(2)37(15(3)4)12-17-6-7-20(25(28,29)30)10-19(17)13-38-16(5)23(40-24(38)39)18-8-21(26(31,32)33)11-22(9-18)27(34,35)36/h6-11,14-16,23H,12-13H2,1-5H3/t16-,23-/m0/s1
• InChIKey: QBUWZQOGHZWMHX-HJPURHCSSA-N
• XLogP: 8.44
• 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	584.52
LogP ≤ 5	8.44
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-[[di(propan-2-yl)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-[[di(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24896101) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[di(propan-2-yl)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-[[di(propan-2-yl)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-[[di(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CC(C)N(Cc1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C(C)C.

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

The InChIKey is QBUWZQOGHZWMHX-HJPURHCSSA-N. The full InChI is InChI=1S/C27H29F9N2O2/c1-14(2)37(15(3)4)12-17-6-7-20(25(28,29)30)10-19(17)13-38-16(5)23(40-24(38)39)18-8-21(26(31,32)33)11-22(9-18)27(34,35)36/h6-11,14-16,23H,12-13H2,1-5H3/t16-,23-/m0/s1.

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[di(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 584.52 g/mol, XLogP of 8.44, 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-[[di(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24896101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).