[[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate

C32H41F5IN5O8S — CID 162326903

About [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate

[[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 162326903) has the molecular formula C32H41F5IN5O8S and a molecular weight of 877.67 g/mol. Its IUPAC name is [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate
• PubChem CID: 162326903
• Molecular Formula: C32H41F5IN5O8S
• Molecular Weight: 877.67 g/mol
• Exact Mass: 877.16
• IUPAC Name: [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate
• SMILES: C=C1N(C)CN(C(=NC(=O)OC(C)(C)C)N(Cc2cc(F)c(I(OS(=O)(=O)C(F)(F)F)c3ccc(OC)cc3)c(F)c2)C(=O)OC(C)(C)C)CN1C
• InChI: InChI=1S/C32H41F5IN5O8S/c1-20-40(8)18-42(19-41(20)9)27(39-28(44)49-30(2,3)4)43(29(45)50-31(5,6)7)17-21-15-24(33)26(25(34)16-21)38(51-52(46,47)32(35,36)37)22-11-13-23(48-10)14-12-22/h11-16H,1,17-19H2,2-10H3
• InChIKey: QBFCIZSFMLYSFX-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 130.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.67
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?

The IUPAC name of [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 162326903) is [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate.

What is the SMILES notation for [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?

The canonical SMILES for [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate is C=C1N(C)CN(C(=NC(=O)OC(C)(C)C)N(Cc2cc(F)c(I(OS(=O)(=O)C(F)(F)F)c3ccc(OC)cc3)c(F)c2)C(=O)OC(C)(C)C)CN1C.

What is the InChIKey of [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?

The InChIKey is QBFCIZSFMLYSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F5IN5O8S/c1-20-40(8)18-42(19-41(20)9)27(39-28(44)49-30(2,3)4)43(29(45)50-31(5,6)7)17-21-15-24(33)26(25(34)16-21)38(51-52(46,47)32(35,36)37)22-11-13-23(48-10)14-12-22/h11-16H,1,17-19H2,2-10H3.

What are the key properties of [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?

[[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 877.67 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[[C-(3,5-dimethyl-4-methylidene-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,6-difluorophenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 162326903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).