benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C31H27F3N2O4S — CID 70350920

About benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70350920) has the molecular formula C31H27F3N2O4S and a molecular weight of 580.63 g/mol. Its IUPAC name is benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 70350920
• Molecular Formula: C31H27F3N2O4S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.16
• IUPAC Name: benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(=O)N(c1ccccc1)C1C(=O)N2CC(C=CC(F)(F)F)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
• InChI: InChI=1S/C31H27F3N2O4S/c1-21(37)36(24-15-9-4-10-16-24)25-27(38)35-19-30(20-41-28(25)35,17-18-31(32,33)34)29(39)40-26(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-18,25-26,28H,19-20H2,1H3/t25?,28-,30?/m1/s1
• InChIKey: LUUBJRBGDWSKPP-OTDMGWBDSA-N
• XLogP: 5.76
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70350920) is benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)N(c1ccccc1)C1C(=O)N2CC(C=CC(F)(F)F)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is LUUBJRBGDWSKPP-OTDMGWBDSA-N. The full InChI is InChI=1S/C31H27F3N2O4S/c1-21(37)36(24-15-9-4-10-16-24)25-27(38)35-19-30(20-41-28(25)35,17-18-31(32,33)34)29(39)40-26(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-18,25-26,28H,19-20H2,1H3/t25?,28-,30?/m1/s1.

What are the key properties of benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 580.63 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70350920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).