N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide

C48H57FN4O6 — CID 157390447

About N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide

N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide (PubChem CID 157390447) has the molecular formula C48H57FN4O6 and a molecular weight of 805.00 g/mol. Its IUPAC name is N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide
• PubChem CID: 157390447
• Molecular Formula: C48H57FN4O6
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.43
• IUPAC Name: N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide
• SMILES: C#Cc1c(C)cc(OC2C(C)(C)C(CC(=O)c3ccc(N4CCO[C@H](CN5CCN(c6ccc(C(=O)N[C@@H]7CCC(=O)CC7=O)c(F)c6)CC5)C4)cc3)C2(C)C)cc1C
• InChI: InChI=1S/C48H57FN4O6/c1-8-38-30(2)23-36(24-31(38)3)59-46-47(4,5)44(48(46,6)7)27-42(55)32-9-11-33(12-10-32)53-21-22-58-37(29-53)28-51-17-19-52(20-18-51)34-13-15-39(40(49)25-34)45(57)50-41-16-14-35(54)26-43(41)56/h1,9-13,15,23-25,37,41,44,46H,14,16-22,26-29H2,2-7H3,(H,50,57)/t37-,41-,44?,46?/m1/s1
• InChIKey: BNKFUHDNTRRXPZ-KGGAXZBVSA-N
• XLogP: 6.57
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.00
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide?

The IUPAC name of N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide (CID 157390447) is N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide?

The canonical SMILES for N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide is C#Cc1c(C)cc(OC2C(C)(C)C(CC(=O)c3ccc(N4CCO[C@H](CN5CCN(c6ccc(C(=O)N[C@@H]7CCC(=O)CC7=O)c(F)c6)CC5)C4)cc3)C2(C)C)cc1C.

What is the InChIKey of N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide?

The InChIKey is BNKFUHDNTRRXPZ-KGGAXZBVSA-N. The full InChI is InChI=1S/C48H57FN4O6/c1-8-38-30(2)23-36(24-31(38)3)59-46-47(4,5)44(48(46,6)7)27-42(55)32-9-11-33(12-10-32)53-21-22-58-37(29-53)28-51-17-19-52(20-18-51)34-13-15-39(40(49)25-34)45(57)50-41-16-14-35(54)26-43(41)56/h1,9-13,15,23-25,37,41,44,46H,14,16-22,26-29H2,2-7H3,(H,50,57)/t37-,41-,44?,46?/m1/s1.

What are the key properties of N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide?

N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide has a molecular weight of 805.00 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2,4-dioxocyclohexyl]-4-[4-[[(2R)-4-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 157390447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).