3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione

C40H48F3N9O4S — CID 171565400

About 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 171565400) has the molecular formula C40H48F3N9O4S and a molecular weight of 807.94 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171565400
• Molecular Formula: C40H48F3N9O4S
• Molecular Weight: 807.94 g/mol
• Exact Mass: 807.35
• IUPAC Name: 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCN(c5cccc(S(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)c21
• InChI: InChI=1S/C40H48F3N9O4S/c1-48-36-32(6-3-7-33(36)52(39(48)55)34-8-9-35(53)47-37(34)54)27-12-16-49(17-13-27)25-26-10-18-50(19-11-26)30-4-2-5-31(22-30)57(56)51-20-14-29(15-21-51)46-38-44-23-28(24-45-38)40(41,42)43/h2-7,22-24,26-27,29,34H,8-21,25H2,1H3,(H,44,45,46)(H,47,53,54)
• InChIKey: KEMXKLPZAUSVDR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 137.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.94
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione (CID 171565400) is 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCN(c5cccc(S(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)c21.

What is the InChIKey of 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is KEMXKLPZAUSVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F3N9O4S/c1-48-36-32(6-3-7-33(36)52(39(48)55)34-8-9-35(53)47-37(34)54)27-12-16-49(17-13-27)25-26-10-18-50(19-11-26)30-4-2-5-31(22-30)57(56)51-20-14-29(15-21-51)46-38-44-23-28(24-45-38)40(41,42)43/h2-7,22-24,26-27,29,34H,8-21,25H2,1H3,(H,44,45,46)(H,47,53,54).

What are the key properties of 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 807.94 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-2-oxo-4-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171565400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).