4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide

C54H58F3N11O6 — CID 171510777

About 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide

4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide (PubChem CID 171510777) has the molecular formula C54H58F3N11O6 and a molecular weight of 1014.12 g/mol. Its IUPAC name is 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide
• PubChem CID: 171510777
• Molecular Formula: C54H58F3N11O6
• Molecular Weight: 1014.12 g/mol
• Exact Mass: 1013.45
• IUPAC Name: 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide
• SMILES: COC1CC(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC(CN(C)C(=O)c6ccc(N7CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC7)cc6)CC5)cn4c3=O)c2)(c2nncn2C)C1
• InChI: InChI=1S/C54H58F3N11O6/c1-61(49(71)36-7-9-39(10-8-36)64-19-21-65(22-20-64)40-11-12-43-37(24-40)31-67(50(43)72)45-13-14-47(69)59-48(45)70)28-34-15-17-63(18-16-34)29-35-23-44(54(55,56)57)46-32-66(52(73)68(46)30-35)41-6-4-5-38(25-41)53(26-42(27-53)74-3)51-60-58-33-62(51)2/h4-12,23-25,30,32-34,42,45H,13-22,26-29,31H2,1-3H3,(H,59,69,70)/t42?,45-,53?/m0/s1
• InChIKey: KDKVQLVTXRIRLZ-UJYQLRHVSA-N
• XLogP: 5.40
• TPSA: 162.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.12
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide?

The IUPAC name of 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide (CID 171510777) is 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide.

What is the SMILES notation for 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide?

The canonical SMILES for 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide is COC1CC(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC(CN(C)C(=O)c6ccc(N7CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC7)cc6)CC5)cn4c3=O)c2)(c2nncn2C)C1.

What is the InChIKey of 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide?

The InChIKey is KDKVQLVTXRIRLZ-UJYQLRHVSA-N. The full InChI is InChI=1S/C54H58F3N11O6/c1-61(49(71)36-7-9-39(10-8-36)64-19-21-65(22-20-64)40-11-12-43-37(24-40)31-67(50(43)72)45-13-14-47(69)59-48(45)70)28-34-15-17-63(18-16-34)29-35-23-44(54(55,56)57)46-32-66(52(73)68(46)30-35)41-6-4-5-38(25-41)53(26-42(27-53)74-3)51-60-58-33-62(51)2/h4-12,23-25,30,32-34,42,45H,13-22,26-29,31H2,1-3H3,(H,59,69,70)/t42?,45-,53?/m0/s1.

What are the key properties of 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide?

4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide has a molecular weight of 1014.12 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-N-[[1-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 171510777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).