3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C40H42ClF4N5O4 — CID 163986030

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

3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 163986030) has the molecular formula C40H42ClF4N5O4 and a molecular weight of 768.25 g/mol. Its IUPAC name is 3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 163986030
• Molecular Formula: C40H42ClF4N5O4
• Molecular Weight: 768.25 g/mol
• Exact Mass: 767.29
• IUPAC Name: 3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C40H42ClF4N5O4/c1-48-21-30(29-19-26(42)3-5-28(29)39(48)53)25-17-33(41)31(36(18-25)54-2)22-49-13-9-23(10-14-49)24-11-15-50(16-12-24)35-7-4-27(20-32(35)40(43,44)45)46-34-6-8-37(51)47-38(34)52/h3-5,7,17-21,23-24,34,46H,6,8-16,22H2,1-2H3,(H,47,51,52)
• InChIKey: TWKSHYVGFGGKHH-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.25
LogP ≤ 5	7.37
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-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 163986030) is 3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.

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

The InChIKey is TWKSHYVGFGGKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClF4N5O4/c1-48-21-30(29-19-26(42)3-5-28(29)39(48)53)25-17-33(41)31(36(18-25)54-2)22-49-13-9-23(10-14-49)24-11-15-50(16-12-24)35-7-4-27(20-32(35)40(43,44)45)46-34-6-8-37(51)47-38(34)52/h3-5,7,17-21,23-24,34,46H,6,8-16,22H2,1-2H3,(H,47,51,52).

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

3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 768.25 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 163986030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).