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

C39H41ClF3N5O4 — CID 164720454

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

3-[3-chloro-4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 164720454) has the molecular formula C39H41ClF3N5O4 and a molecular weight of 736.24 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720454
• Molecular Formula: C39H41ClF3N5O4
• Molecular Weight: 736.24 g/mol
• Exact Mass: 735.28
• IUPAC Name: 3-[3-chloro-4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5Cl)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O
• InChI: InChI=1S/C39H41ClF3N5O4/c1-46-23-31(29-4-2-3-5-30(29)38(46)51)26-6-7-27(35(20-26)52-39(41,42)43)22-47-16-12-24(13-17-47)25-14-18-48(19-15-25)34-10-8-28(21-32(34)40)44-33-9-11-36(49)45-37(33)50/h2-8,10,20-21,23-25,33,44H,9,11-19,22H2,1H3,(H,45,49,50)
• InChIKey: NLZCDAITFOWAFH-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.24
LogP ≤ 5	7.10
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-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-chloro-4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 164720454) is 3-[3-chloro-4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)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-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-chloro-4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5Cl)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O.

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

The InChIKey is NLZCDAITFOWAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF3N5O4/c1-46-23-31(29-4-2-3-5-30(29)38(46)51)26-6-7-27(35(20-26)52-39(41,42)43)22-47-16-12-24(13-17-47)25-14-18-48(19-15-25)34-10-8-28(21-32(34)40)44-33-9-11-36(49)45-37(33)50/h2-8,10,20-21,23-25,33,44H,9,11-19,22H2,1H3,(H,45,49,50).

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

3-[3-chloro-4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 736.24 g/mol, XLogP of 7.10, 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-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).