bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate

C66H88F2N4O12 — CID 88593191

IUPACbis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate
SMILESCC(C)COc1ccc(C(OC(=O)C(=O)OC(C(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCC(C)(C)CO3)CC2)c2ccc(OCC(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCC(C)(C)CO3)CC2)cc1
InChIInChI=1S/C66H88F2N4O12/c1-45(2)39-77-55-21-13-49(14-22-55)59(61(73)71(37-47-9-17-51(67)18-10-47)53-25-31-69(32-26-53)35-29-57-79-41-65(5,6)42-80-57)83-63(75)64(76)84-60(50-15-23-56(24-16-50)78-40-46(3)4)62(74)72(38-48-11-19-52(68)20-12-48)54-27-33-70(34-28-54)36-30-58-81-43-66(7,8)44-82-58/h9-24,45-46,53-54,57-60H,25-44H2,1-8H3
InChIKeyKRQRGLJFKHSWIT-UHFFFAOYSA-N
MW1167.44 g/mol
LogP10.47
Rot. Bonds24

About bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate

bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate (PubChem CID 88593191) has the molecular formula C66H88F2N4O12 and a molecular weight of 1167.44 g/mol. Its IUPAC name is bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate.

Molecular Properties

Compound Namebis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate
PubChem CID88593191
Molecular FormulaC66H88F2N4O12
Molecular Weight1167.44 g/mol
Exact Mass1166.64
IUPAC Namebis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate
SMILESCC(C)COc1ccc(C(OC(=O)C(=O)OC(C(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCC(C)(C)CO3)CC2)c2ccc(OCC(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCC(C)(C)CO3)CC2)cc1
InChIInChI=1S/C66H88F2N4O12/c1-45(2)39-77-55-21-13-49(14-22-55)59(61(73)71(37-47-9-17-51(67)18-10-47)53-25-31-69(32-26-53)35-29-57-79-41-65(5,6)42-80-57)83-63(75)64(76)84-60(50-15-23-56(24-16-50)78-40-46(3)4)62(74)72(38-48-11-19-52(68)20-12-48)54-27-33-70(34-28-54)36-30-58-81-43-66(7,8)44-82-58/h9-24,45-46,53-54,57-60H,25-44H2,1-8H3
InChIKeyKRQRGLJFKHSWIT-UHFFFAOYSA-N
XLogP10.47
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.44
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate?
The IUPAC name of bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate (CID 88593191) is bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate.
What is the SMILES notation for bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate?
The canonical SMILES for bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate is CC(C)COc1ccc(C(OC(=O)C(=O)OC(C(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCC(C)(C)CO3)CC2)c2ccc(OCC(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCC(C)(C)CO3)CC2)cc1.
What is the InChIKey of bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate?
The InChIKey is KRQRGLJFKHSWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H88F2N4O12/c1-45(2)39-77-55-21-13-49(14-22-55)59(61(73)71(37-47-9-17-51(67)18-10-47)53-25-31-69(32-26-53)35-29-57-79-41-65(5,6)42-80-57)83-63(75)64(76)84-60(50-15-23-56(24-16-50)78-40-46(3)4)62(74)72(38-48-11-19-52(68)20-12-48)54-27-33-70(34-28-54)36-30-58-81-43-66(7,8)44-82-58/h9-24,45-46,53-54,57-60H,25-44H2,1-8H3.
What are the key properties of bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate?
bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate has a molecular weight of 1167.44 g/mol, XLogP of 10.47, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate is sourced from PubChem (CID 88593191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).