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

C46H48Cl2F2N2O6 — CID 118709159

IUPACbis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
SMILESO=C(CCC(=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/C46H48Cl2F2N2O6/c47-37-13-9-35(10-14-37)45(23-29-51(30-24-45)27-1-3-41(53)33-5-17-39(49)18-6-33)57-43(55)21-22-44(56)58-46(36-11-15-38(48)16-12-36)25-31-52(32-26-46)28-2-4-42(54)34-7-19-40(50)20-8-34/h5-20H,1-4,21-32H2
InChIKeyFCLHHKLNBKMBPS-UHFFFAOYSA-N
MW833.80 g/mol
LogP9.75
Rot. Bonds17

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

bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate (PubChem CID 118709159) has the molecular formula C46H48Cl2F2N2O6 and a molecular weight of 833.80 g/mol. Its IUPAC name is bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate.

Molecular Properties

Compound Namebis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
PubChem CID118709159
Molecular FormulaC46H48Cl2F2N2O6
Molecular Weight833.80 g/mol
Exact Mass832.29
IUPAC Namebis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
SMILESO=C(CCC(=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/C46H48Cl2F2N2O6/c47-37-13-9-35(10-14-37)45(23-29-51(30-24-45)27-1-3-41(53)33-5-17-39(49)18-6-33)57-43(55)21-22-44(56)58-46(36-11-15-38(48)16-12-36)25-31-52(32-26-46)28-2-4-42(54)34-7-19-40(50)20-8-34/h5-20H,1-4,21-32H2
InChIKeyFCLHHKLNBKMBPS-UHFFFAOYSA-N
XLogP9.75
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.80
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate
CID 118709162
[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] N-(2-aminoethyl)carbamate
CID 132530361
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648
[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
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] butanedioate?
The IUPAC name of bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate (CID 118709159) is bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate.
What is the SMILES notation for bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate?
The canonical SMILES for bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate is O=C(CCC(=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] butanedioate?
The InChIKey is FCLHHKLNBKMBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48Cl2F2N2O6/c47-37-13-9-35(10-14-37)45(23-29-51(30-24-45)27-1-3-41(53)33-5-17-39(49)18-6-33)57-43(55)21-22-44(56)58-46(36-11-15-38(48)16-12-36)25-31-52(32-26-46)28-2-4-42(54)34-7-19-40(50)20-8-34/h5-20H,1-4,21-32H2.
What are the key properties of bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate?
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate has a molecular weight of 833.80 g/mol, XLogP of 9.75, 17 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] butanedioate is sourced from PubChem (CID 118709159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).