N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C49H53F4N7O7 — CID 167698247

About N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167698247) has the molecular formula C49H53F4N7O7 and a molecular weight of 928.00 g/mol. Its IUPAC name is N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 167698247
• Molecular Formula: C49H53F4N7O7
• Molecular Weight: 928.00 g/mol
• Exact Mass: 927.39
• IUPAC Name: N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(-c3cc(C(=O)NCCCCCCCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C49H53F4N7O7/c1-28-26-59(27-29(2)58(28)3)39-18-16-31(23-38(39)56-45(64)35-25-55-42(62)24-36(35)49(51,52)53)34-22-32(15-17-37(34)50)44(63)54-21-10-8-6-4-5-7-9-12-30-13-11-14-33-43(30)48(67)60(47(33)66)40-19-20-41(61)57-46(40)65/h11,13-18,22-25,28-29,40H,4-10,12,19-21,26-27H2,1-3H3,(H,54,63)(H,55,62)(H,56,64)(H,57,61,65)/t28-,29+,40?
• InChIKey: PQRMOQSATQXEAN-RYNHYGMASA-N
• XLogP: 7.09
• TPSA: 181.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.00
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167698247) is N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3cc(C(=O)NCCCCCCCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is PQRMOQSATQXEAN-RYNHYGMASA-N. The full InChI is InChI=1S/C49H53F4N7O7/c1-28-26-59(27-29(2)58(28)3)39-18-16-31(23-38(39)56-45(64)35-25-55-42(62)24-36(35)49(51,52)53)34-22-32(15-17-37(34)50)44(63)54-21-10-8-6-4-5-7-9-12-30-13-11-14-33-43(30)48(67)60(47(33)66)40-19-20-41(61)57-46(40)65/h11,13-18,22-25,28-29,40H,4-10,12,19-21,26-27H2,1-3H3,(H,54,63)(H,55,62)(H,56,64)(H,57,61,65)/t28-,29+,40?.

What are the key properties of N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 928.00 g/mol, XLogP of 7.09, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonylcarbamoyl]-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167698247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).