benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate

C27H23F6NO4 — CID 89091109

About benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate (PubChem CID 89091109) has the molecular formula C27H23F6NO4 and a molecular weight of 539.47 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
• PubChem CID: 89091109
• Molecular Formula: C27H23F6NO4
• Molecular Weight: 539.47 g/mol
• Exact Mass: 539.15
• IUPAC Name: benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
• SMILES: C[C@@H](OC[C@@](C=O)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H23F6NO4/c1-18(20-12-22(26(28,29)30)14-23(13-20)27(31,32)33)38-17-25(16-35,21-10-6-3-7-11-21)34-24(36)37-15-19-8-4-2-5-9-19/h2-14,16,18H,15,17H2,1H3,(H,34,36)/t18-,25-/m1/s1
• InChIKey: IVAWKCNVIRLWGH-IQGLISFBSA-N
• XLogP: 6.82
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate (CID 89091109) is benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate is C[C@@H](OC[C@@](C=O)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate?

The InChIKey is IVAWKCNVIRLWGH-IQGLISFBSA-N. The full InChI is InChI=1S/C27H23F6NO4/c1-18(20-12-22(26(28,29)30)14-23(13-20)27(31,32)33)38-17-25(16-35,21-10-6-3-7-11-21)34-24(36)37-15-19-8-4-2-5-9-19/h2-14,16,18H,15,17H2,1H3,(H,34,36)/t18-,25-/m1/s1.

What are the key properties of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate has a molecular weight of 539.47 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 89091109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).