benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

C34H29F6NO5 — CID 89091108

About benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 89091108) has the molecular formula C34H29F6NO5 and a molecular weight of 645.60 g/mol. Its IUPAC name is benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 89091108
• Molecular Formula: C34H29F6NO5
• Molecular Weight: 645.60 g/mol
• Exact Mass: 645.19
• IUPAC Name: benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)C(O)OC(c2ccccc2)N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H29F6NO5/c1-22(25-17-27(33(35,36)37)19-28(18-25)34(38,39)40)45-21-32(26-15-9-4-10-16-26)30(42)46-29(24-13-7-3-8-14-24)41(32)31(43)44-20-23-11-5-2-6-12-23/h2-19,22,29-30,42H,20-21H2,1H3/t22-,29?,30?,32-/m1/s1
• InChIKey: GVQJXOMRECYGJZ-YSSQIDGCSA-N
• XLogP: 8.38
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.60
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate (CID 89091108) is benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)C(O)OC(c2ccccc2)N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is GVQJXOMRECYGJZ-YSSQIDGCSA-N. The full InChI is InChI=1S/C34H29F6NO5/c1-22(25-17-27(33(35,36)37)19-28(18-25)34(38,39)40)45-21-32(26-15-9-4-10-16-26)30(42)46-29(24-13-7-3-8-14-24)41(32)31(43)44-20-23-11-5-2-6-12-23/h2-19,22,29-30,42H,20-21H2,1H3/t22-,29?,30?,32-/m1/s1.

What are the key properties of benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?

benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 645.60 g/mol, XLogP of 8.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 89091108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).