1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide

C45H48F3N9O5 — CID 162681816

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 162681816) has the molecular formula C45H48F3N9O5 and a molecular weight of 851.93 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 162681816
• Molecular Formula: C45H48F3N9O5
• Molecular Weight: 851.93 g/mol
• Exact Mass: 851.37
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide
• SMILES: N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CC6(CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)nc3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C45H48F3N9O5/c46-45(47,48)36-22-33(3-1-30(36)23-49)54-17-11-29(12-18-54)40(59)51-31-2-7-38(50-24-31)56-15-9-28(10-16-56)25-53-26-44(27-53)13-19-55(20-14-44)32-4-5-34-35(21-32)43(62)57(42(34)61)37-6-8-39(58)52-41(37)60/h1-5,7,21-22,24,28-29,37H,6,8-20,25-27H2,(H,51,59)(H,52,58,60)
• InChIKey: RCQFCSSDPBPIJW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 162.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide (CID 162681816) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CC6(CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)nc3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is RCQFCSSDPBPIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F3N9O5/c46-45(47,48)36-22-33(3-1-30(36)23-49)54-17-11-29(12-18-54)40(59)51-31-2-7-38(50-24-31)56-15-9-28(10-16-56)25-53-26-44(27-53)13-19-55(20-14-44)32-4-5-34-35(21-32)43(62)57(42(34)61)37-6-8-39(58)52-41(37)60/h1-5,7,21-22,24,28-29,37H,6,8-20,25-27H2,(H,51,59)(H,52,58,60).

What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide?

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 851.93 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 162681816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).