4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one

C32H36Cl2N2O3 — CID 16657446

IUPAC4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one
SMILESO=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C32H36Cl2N2O3/c33-27-9-5-25(6-10-27)31(38)15-20-35(21-16-31)19-1-2-30(37)24-3-13-29(14-4-24)36-22-17-32(39,18-23-36)26-7-11-28(34)12-8-26/h3-14,38-39H,1-2,15-23H2
InChIKeyKZKALOHEEHRXFT-UHFFFAOYSA-N
MW567.56 g/mol
LogP6.43
Rot. Bonds8

About 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one (PubChem CID 16657446) has the molecular formula C32H36Cl2N2O3 and a molecular weight of 567.56 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one
PubChem CID16657446
Molecular FormulaC32H36Cl2N2O3
Molecular Weight567.56 g/mol
Exact Mass566.21
IUPAC Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one
SMILESO=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C32H36Cl2N2O3/c33-27-9-5-25(6-10-27)31(38)15-20-35(21-16-31)19-1-2-30(37)24-3-13-29(14-4-24)36-22-17-32(39,18-23-36)26-7-11-28(34)12-8-26/h3-14,38-39H,1-2,15-23H2
InChIKeyKZKALOHEEHRXFT-UHFFFAOYSA-N
XLogP6.43
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one (CID 16657446) is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one is O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one?
The InChIKey is KZKALOHEEHRXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N2O3/c33-27-9-5-25(6-10-27)31(38)15-20-35(21-16-31)19-1-2-30(37)24-3-13-29(14-4-24)36-22-17-32(39,18-23-36)26-7-11-28(34)12-8-26/h3-14,38-39H,1-2,15-23H2.
What are the key properties of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one?
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one has a molecular weight of 567.56 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one is sourced from PubChem (CID 16657446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).