N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide

C39H35F3N8O5 — CID 172772687

About N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide (PubChem CID 172772687) has the molecular formula C39H35F3N8O5 and a molecular weight of 752.75 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide
• PubChem CID: 172772687
• Molecular Formula: C39H35F3N8O5
• Molecular Weight: 752.75 g/mol
• Exact Mass: 752.27
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide
• SMILES: N#Cc1ccc(NC(=O)C2(n3cc(C4CCN(Cc5ccn(-c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)c5)CC4)cn3)CCC2)cc1C(F)(F)F
• InChI: InChI=1S/C39H35F3N8O5/c40-39(41,42)31-16-27(3-2-25(31)18-43)45-37(55)38(11-1-12-38)49-22-26(19-44-49)24-9-13-47(14-10-24)20-23-8-15-48(21-23)28-4-5-29-30(17-28)36(54)50(35(29)53)32-6-7-33(51)46-34(32)52/h2-5,8,15-17,19,21-22,24,32H,1,6-7,9-14,20H2,(H,45,55)(H,46,51,52)
• InChIKey: NEEXEJUMTZZLTQ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 162.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.75
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide?

The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide (CID 172772687) is N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide?

The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide is N#Cc1ccc(NC(=O)C2(n3cc(C4CCN(Cc5ccn(-c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)c5)CC4)cn3)CCC2)cc1C(F)(F)F.

What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide?

The InChIKey is NEEXEJUMTZZLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N8O5/c40-39(41,42)31-16-27(3-2-25(31)18-43)45-37(55)38(11-1-12-38)49-22-26(19-44-49)24-9-13-47(14-10-24)20-23-8-15-48(21-23)28-4-5-29-30(17-28)36(54)50(35(29)53)32-6-7-33(51)46-34(32)52/h2-5,8,15-17,19,21-22,24,32H,1,6-7,9-14,20H2,(H,45,55)(H,46,51,52).

What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide?

N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide has a molecular weight of 752.75 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 172772687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).