2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

C33H29F6N6O6S+ — CID 123850871

About 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide (PubChem CID 123850871) has the molecular formula C33H29F6N6O6S+ and a molecular weight of 751.69 g/mol. Its IUPAC name is 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• PubChem CID: 123850871
• Molecular Formula: C33H29F6N6O6S+
• Molecular Weight: 751.69 g/mol
• Exact Mass: 751.18
• IUPAC Name: 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• SMILES: Cn1nc(C(F)(F)C(=O)NC(C)(C)CO)c2c1c1ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc1[n+]1c(-c3ccc(OC(F)(F)F)cc3)cnn21
• InChI: InChI=1S/C33H28F6N6O6S/c1-31(2,16-47)41-30(48)32(35,36)29-28-27(43(3)42-29)21-10-7-18(19-11-23(34)22(15-46)26(13-19)52(4,49)50)12-24(21)44-25(14-40-45(28)44)17-5-8-20(9-6-17)51-33(37,38)39/h5-14,46-47H,15-16H2,1-4H3/p+1
• InChIKey: UOSHORIHKAGHBA-UHFFFAOYSA-O
• XLogP: 4.21
• TPSA: 152.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?

The IUPAC name of 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide (CID 123850871) is 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide.

What is the SMILES notation for 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?

The canonical SMILES for 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide is Cn1nc(C(F)(F)C(=O)NC(C)(C)CO)c2c1c1ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc1[n+]1c(-c3ccc(OC(F)(F)F)cc3)cnn21.

What is the InChIKey of 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?

The InChIKey is UOSHORIHKAGHBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28F6N6O6S/c1-31(2,16-47)41-30(48)32(35,36)29-28-27(43(3)42-29)21-10-7-18(19-11-23(34)22(15-46)26(13-19)52(4,49)50)12-24(21)44-25(14-40-45(28)44)17-5-8-20(9-6-17)51-33(37,38)39/h5-14,46-47H,15-16H2,1-4H3/p+1.

What are the key properties of 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?

2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide has a molecular weight of 751.69 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide is sourced from PubChem (CID 123850871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).