N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide

C36H46F3N7O4S — CID 11204890

About N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide

N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide (PubChem CID 11204890) has the molecular formula C36H46F3N7O4S and a molecular weight of 729.87 g/mol. Its IUPAC name is N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide.

Molecular Properties

• Compound Name: N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide
• PubChem CID: 11204890
• Molecular Formula: C36H46F3N7O4S
• Molecular Weight: 729.87 g/mol
• Exact Mass: 729.33
• IUPAC Name: N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide
• SMILES: Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNC(=O)CNS(=O)(=O)CC(F)(F)F)cc3)CC2)CC1
• InChI: InChI=1S/C36H46F3N7O4S/c1-26-33(27(2)42-25-41-26)34(48)44-19-15-35(3,16-20-44)45-17-13-31(14-18-45)46(23-29-7-5-4-6-8-29)30-11-9-28(10-12-30)21-40-32(47)22-43-51(49,50)24-36(37,38)39/h4-12,25,31,43H,13-24H2,1-3H3,(H,40,47)
• InChIKey: GIEIBEBWALCOPU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.87
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide?

The IUPAC name of N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide (CID 11204890) is N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide.

What is the SMILES notation for N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide?

The canonical SMILES for N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNC(=O)CNS(=O)(=O)CC(F)(F)F)cc3)CC2)CC1.

What is the InChIKey of N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide?

The InChIKey is GIEIBEBWALCOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3N7O4S/c1-26-33(27(2)42-25-41-26)34(48)44-19-15-35(3,16-20-44)45-17-13-31(14-18-45)46(23-29-7-5-4-6-8-29)30-11-9-28(10-12-30)21-40-32(47)22-43-51(49,50)24-36(37,38)39/h4-12,25,31,43H,13-24H2,1-3H3,(H,40,47).

What are the key properties of N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide?

N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide has a molecular weight of 729.87 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(2,2,2-trifluoroethylsulfonylamino)acetamide is sourced from PubChem (CID 11204890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).