N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide

C36H37F6N3O6S — CID 166728175

About N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide

N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide (PubChem CID 166728175) has the molecular formula C36H37F6N3O6S and a molecular weight of 753.76 g/mol. Its IUPAC name is N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide
• PubChem CID: 166728175
• Molecular Formula: C36H37F6N3O6S
• Molecular Weight: 753.76 g/mol
• Exact Mass: 753.23
• IUPAC Name: N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide
• SMILES: CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(O)O)c(O)c2)cc(C(C)(C)C)n1
• InChI: InChI=1S/C36H37F6N3O6S/c1-35(2,3)25-13-19(14-26(43-25)36(4,5)6)16-45(21-11-12-22(34(48)49)24(46)15-21)27(47)18-44(17-20-9-7-8-10-23(20)37)52(50,51)33-31(41)29(39)28(38)30(40)32(33)42/h7-15,34,46,48-49H,16-18H2,1-6H3
• InChIKey: GLJJUWRGFBFCIQ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 131.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.76
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide?

The IUPAC name of N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide (CID 166728175) is N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide?

The canonical SMILES for N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide is CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(O)O)c(O)c2)cc(C(C)(C)C)n1.

What is the InChIKey of N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide?

The InChIKey is GLJJUWRGFBFCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F6N3O6S/c1-35(2,3)25-13-19(14-26(43-25)36(4,5)6)16-45(21-11-12-22(34(48)49)24(46)15-21)27(47)18-44(17-20-9-7-8-10-23(20)37)52(50,51)33-31(41)29(39)28(38)30(40)32(33)42/h7-15,34,46,48-49H,16-18H2,1-6H3.

What are the key properties of N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide?

N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide has a molecular weight of 753.76 g/mol, XLogP of 6.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 166728175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).