3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C40H45F6N5O5 — CID 164720096

About 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164720096) has the molecular formula C40H45F6N5O5 and a molecular weight of 789.82 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 164720096
• Molecular Formula: C40H45F6N5O5
• Molecular Weight: 789.82 g/mol
• Exact Mass: 789.33
• IUPAC Name: 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: Cc1c(-c2ccc(CC3CCN(CC(=O)N4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
• InChI: InChI=1S/C40H45F6N5O5/c1-23-24(2)38(55)49(3)21-31(23)27-4-5-28(34(19-27)56-40(44,45)46)18-25-10-14-50(15-11-25)22-36(53)51-16-12-26(13-17-51)30-7-6-29(20-32(30)39(41,42)43)47-33-8-9-35(52)48-37(33)54/h4-7,19-21,25-26,33,47H,8-18,22H2,1-3H3,(H,48,52,54)
• InChIKey: WLTQWZIYCICGQE-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.82
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164720096) is 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is Cc1c(-c2ccc(CC3CCN(CC(=O)N4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C.

What is the InChIKey of 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The InChIKey is WLTQWZIYCICGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F6N5O5/c1-23-24(2)38(55)49(3)21-31(23)27-4-5-28(34(19-27)56-40(44,45)46)18-25-10-14-50(15-11-25)22-36(53)51-16-12-26(13-17-51)30-7-6-29(20-32(30)39(41,42)43)47-33-8-9-35(52)48-37(33)54/h4-7,19-21,25-26,33,47H,8-18,22H2,1-3H3,(H,48,52,54).

What are the key properties of 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 789.82 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).