[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid

C20H22BrF5N2O3S — CID 118866564

About [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid

[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid (PubChem CID 118866564) has the molecular formula C20H22BrF5N2O3S and a molecular weight of 545.37 g/mol. Its IUPAC name is [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid
• PubChem CID: 118866564
• Molecular Formula: C20H22BrF5N2O3S
• Molecular Weight: 545.37 g/mol
• Exact Mass: 544.05
• IUPAC Name: [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(COCC(F)(F)F)S1
• InChI: InChI=1S/C20H22BrF5N2O3S/c1-17(2,3)28(16(29)30)15-27-19(8-22,12-6-11(21)4-5-13(12)23)14-7-18(14,32-15)9-31-10-20(24,25)26/h4-6,14H,7-10H2,1-3H3,(H,29,30)/t14-,18-,19-/m1/s1
• InChIKey: YFJXTLXDTDVRHU-NIKGAXFTSA-N
• XLogP: 5.97
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.37
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid?

The IUPAC name of [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid (CID 118866564) is [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(COCC(F)(F)F)S1.

What is the InChIKey of [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid?

The InChIKey is YFJXTLXDTDVRHU-NIKGAXFTSA-N. The full InChI is InChI=1S/C20H22BrF5N2O3S/c1-17(2,3)28(16(29)30)15-27-19(8-22,12-6-11(21)4-5-13(12)23)14-7-18(14,32-15)9-31-10-20(24,25)26/h4-6,14H,7-10H2,1-3H3,(H,29,30)/t14-,18-,19-/m1/s1.

What are the key properties of [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid?

[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid has a molecular weight of 545.37 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 118866564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).