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

C37H43ClF3N5O4 — CID 164719825

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

3-[3-chloro-4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 164719825) has the molecular formula C37H43ClF3N5O4 and a molecular weight of 714.23 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164719825
• Molecular Formula: C37H43ClF3N5O4
• Molecular Weight: 714.23 g/mol
• Exact Mass: 713.30
• IUPAC Name: 3-[3-chloro-4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: Cc1c(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5Cl)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
• InChI: InChI=1S/C37H43ClF3N5O4/c1-22-23(2)36(49)44(3)21-29(22)26-4-5-27(33(18-26)50-37(39,40)41)20-45-14-10-24(11-15-45)25-12-16-46(17-13-25)32-8-6-28(19-30(32)38)42-31-7-9-34(47)43-35(31)48/h4-6,8,18-19,21,24-25,31,42H,7,9-17,20H2,1-3H3,(H,43,47,48)
• InChIKey: WNUFMMZZBDVGHQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.23
LogP ≤ 5	6.57
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-chloro-4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-chloro-4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 164719825) is 3-[3-chloro-4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-chloro-4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cc1c(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5Cl)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C.

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

The InChIKey is WNUFMMZZBDVGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClF3N5O4/c1-22-23(2)36(49)44(3)21-29(22)26-4-5-27(33(18-26)50-37(39,40)41)20-45-14-10-24(11-15-45)25-12-16-46(17-13-25)32-8-6-28(19-30(32)38)42-31-7-9-34(47)43-35(31)48/h4-6,8,18-19,21,24-25,31,42H,7,9-17,20H2,1-3H3,(H,43,47,48).

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

3-[3-chloro-4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 714.23 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).