[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate

C36H35F3N4O6S — CID 144891142

About [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate

[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate (PubChem CID 144891142) has the molecular formula C36H35F3N4O6S and a molecular weight of 708.76 g/mol. Its IUPAC name is [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate
• PubChem CID: 144891142
• Molecular Formula: C36H35F3N4O6S
• Molecular Weight: 708.76 g/mol
• Exact Mass: 708.22
• IUPAC Name: [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate
• SMILES: COC(=O)NC(C(=O)N1CC(C)CC1c1ncc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c4c3C3CCC4C3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C36H35F3N4O6S/c1-20-16-28(43(19-20)34(44)32(42-35(45)48-2)23-6-4-3-5-7-23)33-40-18-27(41-33)22-10-8-21(9-11-22)26-14-15-29(49-50(46,47)36(37,38)39)31-25-13-12-24(17-25)30(26)31/h3-11,14-15,18,20,24-25,28,32H,12-13,16-17,19H2,1-2H3,(H,40,41)(H,42,45)
• InChIKey: DHVPRLMYTALYDY-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 130.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.76
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate?

The IUPAC name of [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate (CID 144891142) is [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate.

What is the SMILES notation for [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate?

The canonical SMILES for [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate is COC(=O)NC(C(=O)N1CC(C)CC1c1ncc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c4c3C3CCC4C3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate?

The InChIKey is DHVPRLMYTALYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N4O6S/c1-20-16-28(43(19-20)34(44)32(42-35(45)48-2)23-6-4-3-5-7-23)33-40-18-27(41-33)22-10-8-21(9-11-22)26-14-15-29(49-50(46,47)36(37,38)39)31-25-13-12-24(17-25)30(26)31/h3-11,14-15,18,20,24-25,28,32H,12-13,16-17,19H2,1-2H3,(H,40,41)(H,42,45).

What are the key properties of [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate?

[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate has a molecular weight of 708.76 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate is sourced from PubChem (CID 144891142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).