bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate

C66H70F4N4O12 — CID 57267127

IUPACbis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)N(C(=O)COC(=O)C(=O)OCC(=O)N(c2ccc(F)cc2)C(c2ccc(F)cc2)C2CCN(CCCOc3ccc(C(C)=O)cc3OC)CC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C66H70F4N4O12/c1-43(75)49-11-25-57(59(39-49)81-3)83-37-5-31-71-33-27-47(28-34-71)63(45-7-13-51(67)14-8-45)73(55-21-17-53(69)18-22-55)61(77)41-85-65(79)66(80)86-42-62(78)74(56-23-19-54(70)20-24-56)64(46-9-15-52(68)16-10-46)48-29-35-72(36-30-48)32-6-38-84-58-26-12-50(44(2)76)40-60(58)82-4/h7-26,39-40,47-48,63-64H,5-6,27-38,41-42H2,1-4H3
InChIKeyUDCTYLFEELMYJG-UHFFFAOYSA-N
MW1187.29 g/mol
LogP10.96
Rot. Bonds26

About bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate

bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate (PubChem CID 57267127) has the molecular formula C66H70F4N4O12 and a molecular weight of 1187.29 g/mol. Its IUPAC name is bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate.

Molecular Properties

Compound Namebis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate
PubChem CID57267127
Molecular FormulaC66H70F4N4O12
Molecular Weight1187.29 g/mol
Exact Mass1186.49
IUPAC Namebis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)N(C(=O)COC(=O)C(=O)OCC(=O)N(c2ccc(F)cc2)C(c2ccc(F)cc2)C2CCN(CCCOc3ccc(C(C)=O)cc3OC)CC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C66H70F4N4O12/c1-43(75)49-11-25-57(59(39-49)81-3)83-37-5-31-71-33-27-47(28-34-71)63(45-7-13-51(67)14-8-45)73(55-21-17-53(69)18-22-55)61(77)41-85-65(79)66(80)86-42-62(78)74(56-23-19-54(70)20-24-56)64(46-9-15-52(68)16-10-46)48-29-35-72(36-30-48)32-6-38-84-58-26-12-50(44(2)76)40-60(58)82-4/h7-26,39-40,47-48,63-64H,5-6,27-38,41-42H2,1-4H3
InChIKeyUDCTYLFEELMYJG-UHFFFAOYSA-N
XLogP10.96
TPSA170.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.29
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride
CID 19772078
1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093862
bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride
CID 173253138
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride
CID 70083400
1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 123826956
1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 14407126
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 15093874
1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone
CID 123530053
1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 141264082
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10320252
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980

Frequently Asked Questions

What is the IUPAC name of bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate?
The IUPAC name of bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate (CID 57267127) is bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate.
What is the SMILES notation for bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate?
The canonical SMILES for bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)N(C(=O)COC(=O)C(=O)OCC(=O)N(c2ccc(F)cc2)C(c2ccc(F)cc2)C2CCN(CCCOc3ccc(C(C)=O)cc3OC)CC2)c2ccc(F)cc2)CC1.
What is the InChIKey of bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate?
The InChIKey is UDCTYLFEELMYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70F4N4O12/c1-43(75)49-11-25-57(59(39-49)81-3)83-37-5-31-71-33-27-47(28-34-71)63(45-7-13-51(67)14-8-45)73(55-21-17-53(69)18-22-55)61(77)41-85-65(79)66(80)86-42-62(78)74(56-23-19-54(70)20-24-56)64(46-9-15-52(68)16-10-46)48-29-35-72(36-30-48)32-6-38-84-58-26-12-50(44(2)76)40-60(58)82-4/h7-26,39-40,47-48,63-64H,5-6,27-38,41-42H2,1-4H3.
What are the key properties of bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate?
bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate has a molecular weight of 1187.29 g/mol, XLogP of 10.96, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate is sourced from PubChem (CID 57267127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).