bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate

C60H60F4N2O8 — CID 88615259

IUPACbis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
SMILESCC(=O)c1cccc(OCCCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCCOc4cccc(C(C)=O)c4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C60H60F4N2O8/c1-41(67)43-7-3-9-55(39-43)71-37-5-31-65-33-27-49(28-34-65)59(45-11-19-51(61)20-12-45,46-13-21-52(62)22-14-46)73-57(69)58(70)74-60(47-15-23-53(63)24-16-47,48-17-25-54(64)26-18-48)50-29-35-66(36-30-50)32-6-38-72-56-10-4-8-44(40-56)42(2)68/h3-4,7-26,39-40,49-50H,5-6,27-38H2,1-2H3
InChIKeyCYSZKFRMSADHPH-UHFFFAOYSA-N
MW1013.14 g/mol
LogP11.28
Rot. Bonds20

About bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate

bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate (PubChem CID 88615259) has the molecular formula C60H60F4N2O8 and a molecular weight of 1013.14 g/mol. Its IUPAC name is bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate.

Molecular Properties

Compound Namebis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
PubChem CID88615259
Molecular FormulaC60H60F4N2O8
Molecular Weight1013.14 g/mol
Exact Mass1012.43
IUPAC Namebis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
SMILESCC(=O)c1cccc(OCCCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCCOc4cccc(C(C)=O)c4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C60H60F4N2O8/c1-41(67)43-7-3-9-55(39-43)71-37-5-31-65-33-27-49(28-34-65)59(45-11-19-51(61)20-12-45,46-13-21-52(62)22-14-46)73-57(69)58(70)74-60(47-15-23-53(63)24-16-47,48-17-25-54(64)26-18-48)50-29-35-66(36-30-50)32-6-38-72-56-10-4-8-44(40-56)42(2)68/h3-4,7-26,39-40,49-50H,5-6,27-38H2,1-2H3
InChIKeyCYSZKFRMSADHPH-UHFFFAOYSA-N
XLogP11.28
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.14
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
CID 14407099
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
CID 51049667
4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
CID 54320445
1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride
CID 2994155
[1-[3-[3-(dibutylamino)phenoxy]propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697538
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid
CID 53300849
2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile
CID 14407150
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854

Frequently Asked Questions

What is the IUPAC name of bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
The IUPAC name of bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate (CID 88615259) is bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate.
What is the SMILES notation for bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
The canonical SMILES for bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate is CC(=O)c1cccc(OCCCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCCOc4cccc(C(C)=O)c4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
The InChIKey is CYSZKFRMSADHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60F4N2O8/c1-41(67)43-7-3-9-55(39-43)71-37-5-31-65-33-27-49(28-34-65)59(45-11-19-51(61)20-12-45,46-13-21-52(62)22-14-46)73-57(69)58(70)74-60(47-15-23-53(63)24-16-47,48-17-25-54(64)26-18-48)50-29-35-66(36-30-50)32-6-38-72-56-10-4-8-44(40-56)42(2)68/h3-4,7-26,39-40,49-50H,5-6,27-38H2,1-2H3.
What are the key properties of bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate has a molecular weight of 1013.14 g/mol, XLogP of 11.28, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate is sourced from PubChem (CID 88615259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).