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

C39H47F4N5O4 — CID 164720818

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

3-[3-fluoro-4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 164720818) has the molecular formula C39H47F4N5O4 and a molecular weight of 725.83 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720818
• Molecular Formula: C39H47F4N5O4
• Molecular Weight: 725.83 g/mol
• Exact Mass: 725.36
• IUPAC Name: 3-[3-fluoro-4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: Cc1c(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
• InChI: InChI=1S/C39H47F4N5O4/c1-24-25(2)38(51)46(3)23-31(24)28-6-7-29(35(20-28)52-39(41,42)43)22-47-16-12-26(13-17-47)4-5-27-14-18-48(19-15-27)34-10-8-30(21-32(34)40)44-33-9-11-36(49)45-37(33)50/h6-8,10,20-21,23,26-27,33,44H,4-5,9,11-19,22H2,1-3H3,(H,45,49,50)
• InChIKey: ABYJCKNUDFKYGY-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.83
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 164720818) is 3-[3-fluoro-4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-fluoro-4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cc1c(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C.

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

The InChIKey is ABYJCKNUDFKYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F4N5O4/c1-24-25(2)38(51)46(3)23-31(24)28-6-7-29(35(20-28)52-39(41,42)43)22-47-16-12-26(13-17-47)4-5-27-14-18-48(19-15-27)34-10-8-30(21-32(34)40)44-33-9-11-36(49)45-37(33)50/h6-8,10,20-21,23,26-27,33,44H,4-5,9,11-19,22H2,1-3H3,(H,45,49,50).

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

3-[3-fluoro-4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 725.83 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).