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

C43H52F3N7O3S — CID 143045015

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

(2R)-N-[[4-[benzyl-[1-[1-[1-(4,6-dimethylpyrimidin-5-yl)ethenyl]-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide (PubChem CID 143045015) has the molecular formula C43H52F3N7O3S and a molecular weight of 804.00 g/mol. Its IUPAC name is (2R)-N-[[4-[benzyl-[1-[1-[1-(4,6-dimethylpyrimidin-5-yl)ethenyl]-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide.

Molecular Properties

• Compound Name: (2R)-N-[[4-[benzyl-[1-[1-[1-(4,6-dimethylpyrimidin-5-yl)ethenyl]-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide
• PubChem CID: 143045015
• Molecular Formula: C43H52F3N7O3S
• Molecular Weight: 804.00 g/mol
• Exact Mass: 803.38
• IUPAC Name: (2R)-N-[[4-[benzyl-[1-[1-[1-(4,6-dimethylpyrimidin-5-yl)ethenyl]-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide
• SMILES: C=C(c1c(C)ncnc1C)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNC(=O)[C@H](NS(=O)(=O)CC(F)(F)F)c4ccccc4)cc3)CC2)CC1
• InChI: InChI=1S/C43H52F3N7O3S/c1-31-39(32(2)49-30-48-31)33(3)51-25-21-42(4,22-26-51)52-23-19-38(20-24-52)53(28-35-11-7-5-8-12-35)37-17-15-34(16-18-37)27-47-41(54)40(36-13-9-6-10-14-36)50-57(55,56)29-43(44,45)46/h5-18,30,38,40,50H,3,19-29H2,1-2,4H3,(H,47,54)/t40-/m1/s1
• InChIKey: HVXXVDQZYBNZEI-RRHRGVEJSA-N
• XLogP: 6.93
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.00
LogP ≤ 5	6.93
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 (2R)-N-[[4-[benzyl-[1-[1-[1-(4,6-dimethylpyrimidin-5-yl)ethenyl]-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide?

The IUPAC name of (2R)-N-[[4-[benzyl-[1-[1-[1-(4,6-dimethylpyrimidin-5-yl)ethenyl]-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide (CID 143045015) is (2R)-N-[[4-[benzyl-[1-[1-[1-(4,6-dimethylpyrimidin-5-yl)ethenyl]-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide.

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

The canonical SMILES for (2R)-N-[[4-[benzyl-[1-[1-[1-(4,6-dimethylpyrimidin-5-yl)ethenyl]-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide is C=C(c1c(C)ncnc1C)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNC(=O)[C@H](NS(=O)(=O)CC(F)(F)F)c4ccccc4)cc3)CC2)CC1.

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

The InChIKey is HVXXVDQZYBNZEI-RRHRGVEJSA-N. The full InChI is InChI=1S/C43H52F3N7O3S/c1-31-39(32(2)49-30-48-31)33(3)51-25-21-42(4,22-26-51)52-23-19-38(20-24-52)53(28-35-11-7-5-8-12-35)37-17-15-34(16-18-37)27-47-41(54)40(36-13-9-6-10-14-36)50-57(55,56)29-43(44,45)46/h5-18,30,38,40,50H,3,19-29H2,1-2,4H3,(H,47,54)/t40-/m1/s1.

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

(2R)-N-[[4-[benzyl-[1-[1-[1-(4,6-dimethylpyrimidin-5-yl)ethenyl]-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide has a molecular weight of 804.00 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[4-[benzyl-[1-[1-[1-(4,6-dimethylpyrimidin-5-yl)ethenyl]-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetamide is sourced from PubChem (CID 143045015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).