bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate

C49H54Cl2F2N2O6 — CID 118709162

IUPACbis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate
SMILESO=C(CCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C49H54Cl2F2N2O6/c50-40-18-14-38(15-19-40)48(26-32-54(33-27-48)30-4-6-44(56)36-10-22-42(52)23-11-36)60-46(58)8-2-1-3-9-47(59)61-49(39-16-20-41(51)21-17-39)28-34-55(35-29-49)31-5-7-45(57)37-12-24-43(53)25-13-37/h10-25H,1-9,26-35H2
InChIKeySXLLFTLZFDWMJK-UHFFFAOYSA-N
MW875.88 g/mol
LogP10.92
Rot. Bonds20

About bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate

bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate (PubChem CID 118709162) has the molecular formula C49H54Cl2F2N2O6 and a molecular weight of 875.88 g/mol. Its IUPAC name is bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate.

Molecular Properties

Compound Namebis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate
PubChem CID118709162
Molecular FormulaC49H54Cl2F2N2O6
Molecular Weight875.88 g/mol
Exact Mass874.33
IUPAC Namebis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate
SMILESO=C(CCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C49H54Cl2F2N2O6/c50-40-18-14-38(15-19-40)48(26-32-54(33-27-48)30-4-6-44(56)36-10-22-42(52)23-11-36)60-46(58)8-2-1-3-9-47(59)61-49(39-16-20-41(51)21-17-39)28-34-55(35-29-49)31-5-7-45(57)37-12-24-43(53)25-13-37/h10-25H,1-9,26-35H2
InChIKeySXLLFTLZFDWMJK-UHFFFAOYSA-N
XLogP10.92
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.88
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
CID 118709159
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride
CID 171380006
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] 3-[1-[10-[4-[3-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy-3-oxopropyl]triazol-1-yl]decyl]triazol-4-yl]propanoate
CID 118709177
[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
CID 71317191
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate
CID 132530361
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11200115
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
4-[4-(2,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155545179
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate?
The IUPAC name of bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate (CID 118709162) is bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate.
What is the SMILES notation for bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate?
The canonical SMILES for bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate is O=C(CCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate?
The InChIKey is SXLLFTLZFDWMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54Cl2F2N2O6/c50-40-18-14-38(15-19-40)48(26-32-54(33-27-48)30-4-6-44(56)36-10-22-42(52)23-11-36)60-46(58)8-2-1-3-9-47(59)61-49(39-16-20-41(51)21-17-39)28-34-55(35-29-49)31-5-7-45(57)37-12-24-43(53)25-13-37/h10-25H,1-9,26-35H2.
What are the key properties of bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate?
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate has a molecular weight of 875.88 g/mol, XLogP of 10.92, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate is sourced from PubChem (CID 118709162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).