4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one

C22H23BrClNO3 — CID 21438455

IUPAC4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(O)(C(=O)c2ccc(Br)cc2)CC1)c1ccccc1Cl
InChIInChI=1S/C22H23BrClNO3/c23-17-9-7-16(8-10-17)21(27)22(28)11-14-25(15-12-22)13-3-6-20(26)18-4-1-2-5-19(18)24/h1-2,4-5,7-10,28H,3,6,11-15H2
InChIKeyRGBSJSQVBVMOPH-UHFFFAOYSA-N
MW464.79 g/mol
LogP4.78
Rot. Bonds7

About 4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one

4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one (PubChem CID 21438455) has the molecular formula C22H23BrClNO3 and a molecular weight of 464.79 g/mol. Its IUPAC name is 4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one
PubChem CID21438455
Molecular FormulaC22H23BrClNO3
Molecular Weight464.79 g/mol
Exact Mass463.05
IUPAC Name4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(O)(C(=O)c2ccc(Br)cc2)CC1)c1ccccc1Cl
InChIInChI=1S/C22H23BrClNO3/c23-17-9-7-16(8-10-17)21(27)22(28)11-14-25(15-12-22)13-3-6-20(26)18-4-1-2-5-19(18)24/h1-2,4-5,7-10,28H,3,6,11-15H2
InChIKeyRGBSJSQVBVMOPH-UHFFFAOYSA-N
XLogP4.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.79
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one?
The IUPAC name of 4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one (CID 21438455) is 4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one is O=C(CCCN1CCC(O)(C(=O)c2ccc(Br)cc2)CC1)c1ccccc1Cl.
What is the InChIKey of 4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one?
The InChIKey is RGBSJSQVBVMOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClNO3/c23-17-9-7-16(8-10-17)21(27)22(28)11-14-25(15-12-22)13-3-6-20(26)18-4-1-2-5-19(18)24/h1-2,4-5,7-10,28H,3,6,11-15H2.
What are the key properties of 4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one?
4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one has a molecular weight of 464.79 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one is sourced from PubChem (CID 21438455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).