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

C42H50F3N7O4S — CID 72769835

About N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-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-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide (PubChem CID 72769835) has the molecular formula C42H50F3N7O4S and a molecular weight of 805.97 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-phenyl-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-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide
• PubChem CID: 72769835
• Molecular Formula: C42H50F3N7O4S
• Molecular Weight: 805.97 g/mol
• Exact Mass: 805.36
• IUPAC Name: N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide
• SMILES: Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNC(=O)C(NS(=O)(=O)CC(F)(F)F)c4ccccc4)cc3)CC2)CC1
• InChI: InChI=1S/C42H50F3N7O4S/c1-30-37(31(2)48-29-47-30)40(54)50-24-20-41(3,21-25-50)51-22-18-36(19-23-51)52(27-33-10-6-4-7-11-33)35-16-14-32(15-17-35)26-46-39(53)38(34-12-8-5-9-13-34)49-57(55,56)28-42(43,44)45/h4-17,29,36,38,49H,18-28H2,1-3H3,(H,46,53)
• InChIKey: WAGBKLPWVCDNBH-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.97
LogP ≤ 5	6.10
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-phenyl-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-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide (CID 72769835) is N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-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-phenyl-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-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNC(=O)C(NS(=O)(=O)CC(F)(F)F)c4ccccc4)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-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide?

The InChIKey is WAGBKLPWVCDNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F3N7O4S/c1-30-37(31(2)48-29-47-30)40(54)50-24-20-41(3,21-25-50)51-22-18-36(19-23-51)52(27-33-10-6-4-7-11-33)35-16-14-32(15-17-35)26-46-39(53)38(34-12-8-5-9-13-34)49-57(55,56)28-42(43,44)45/h4-17,29,36,38,49H,18-28H2,1-3H3,(H,46,53).

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-phenyl-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-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide has a molecular weight of 805.97 g/mol, XLogP of 6.10, 13 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-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide is sourced from PubChem (CID 72769835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).