bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate

C60H76F2N4O10 — CID 88593088

About bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate

bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate (PubChem CID 88593088) has the molecular formula C60H76F2N4O10 and a molecular weight of 1051.28 g/mol. Its IUPAC name is bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate.

Molecular Properties

• Compound Name: bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate
• PubChem CID: 88593088
• Molecular Formula: C60H76F2N4O10
• Molecular Weight: 1051.28 g/mol
• Exact Mass: 1050.55
• IUPAC Name: bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate
• SMILES: CC(C)c1ccc(C(OC(=O)C(=O)OC(C(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OC[C@H](C)O3)CC2)c2ccc(C(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OC[C@H](C)O3)CC2)cc1
• InChI: InChI=1S/C60H76F2N4O10/c1-39(2)45-11-15-47(16-12-45)55(57(67)65(35-43-7-19-49(61)20-8-43)51-23-29-63(30-24-51)33-27-53-71-37-41(5)73-53)75-59(69)60(70)76-56(48-17-13-46(14-18-48)40(3)4)58(68)66(36-44-9-21-50(62)22-10-44)52-25-31-64(32-26-52)34-28-54-72-38-42(6)74-54/h7-22,39-42,51-56H,23-38H2,1-6H3/t41-,42-,53?,54?,55?,56?/m0/s1
• InChIKey: HCYLMONTLINQLZ-TYWNJZEKSA-N
• XLogP: 9.37
• TPSA: 136.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.28
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate?

The IUPAC name of bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate (CID 88593088) is bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate.

What is the SMILES notation for bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate?

The canonical SMILES for bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate is CC(C)c1ccc(C(OC(=O)C(=O)OC(C(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OC[C@H](C)O3)CC2)c2ccc(C(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OC[C@H](C)O3)CC2)cc1.

What is the InChIKey of bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate?

The InChIKey is HCYLMONTLINQLZ-TYWNJZEKSA-N. The full InChI is InChI=1S/C60H76F2N4O10/c1-39(2)45-11-15-47(16-12-45)55(57(67)65(35-43-7-19-49(61)20-8-43)51-23-29-63(30-24-51)33-27-53-71-37-41(5)73-53)75-59(69)60(70)76-56(48-17-13-46(14-18-48)40(3)4)58(68)66(36-44-9-21-50(62)22-10-44)52-25-31-64(32-26-52)34-28-54-72-38-42(6)74-54/h7-22,39-42,51-56H,23-38H2,1-6H3/t41-,42-,53?,54?,55?,56?/m0/s1.

What are the key properties of bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate?

bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate has a molecular weight of 1051.28 g/mol, XLogP of 9.37, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate is sourced from PubChem (CID 88593088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).