3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

C32H35F3N6O5S — CID 163244764

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163244764) has the molecular formula C32H35F3N6O5S and a molecular weight of 672.73 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163244764
• Molecular Formula: C32H35F3N6O5S
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.23
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2nccc(C(F)(F)F)n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C32H35F3N6O5S/c1-19-8-6-9-20(2)28(19)24-15-27(40-30(38-24)41-47(44,45)23-11-7-10-21(14-23)29(42)43)46-18-22(16-31(3,4)5)37-17-26-36-13-12-25(39-26)32(33,34)35/h6-15,22,37H,16-18H2,1-5H3,(H,42,43)(H,38,40,41)/t22-/m1/s1
• InChIKey: NNDNMARZBIADNC-JOCHJYFZSA-N
• XLogP: 6.04
• TPSA: 156.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163244764) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2nccc(C(F)(F)F)n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is NNDNMARZBIADNC-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H35F3N6O5S/c1-19-8-6-9-20(2)28(19)24-15-27(40-30(38-24)41-47(44,45)23-11-7-10-21(14-23)29(42)43)46-18-22(16-31(3,4)5)37-17-26-36-13-12-25(39-26)32(33,34)35/h6-15,22,37H,16-18H2,1-5H3,(H,42,43)(H,38,40,41)/t22-/m1/s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 672.73 g/mol, XLogP of 6.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163244764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).