4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide

C26H32Cl2N2O3 — CID 90911582

IUPAC4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide
SMILESCC(CC=O)C(CN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H32Cl2N2O3/c1-18(12-15-31)23(29-24(32)19-4-8-21(27)9-5-19)16-30-14-13-26(33,25(2,3)17-30)20-6-10-22(28)11-7-20/h4-11,15,18,23,33H,12-14,16-17H2,1-3H3,(H,29,32)
InChIKeyKVQFKPIMPMAOBB-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.94
Rot. Bonds8

About 4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide

4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide (PubChem CID 90911582) has the molecular formula C26H32Cl2N2O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide
PubChem CID90911582
Molecular FormulaC26H32Cl2N2O3
Molecular Weight491.46 g/mol
Exact Mass490.18
IUPAC Name4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide
SMILESCC(CC=O)C(CN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H32Cl2N2O3/c1-18(12-15-31)23(29-24(32)19-4-8-21(27)9-5-19)16-30-14-13-26(33,25(2,3)17-30)20-6-10-22(28)11-7-20/h4-11,15,18,23,33H,12-14,16-17H2,1-3H3,(H,29,32)
InChIKeyKVQFKPIMPMAOBB-UHFFFAOYSA-N
XLogP4.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid
CID 87305176
3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one
CID 68726700
N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide
CID 87600590
(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol
CID 150828552
(1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide
CID 87274344
2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 87598923
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
CID 58457622
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide
CID 68847614
3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68848676
3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173117293
[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 77262310

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide (CID 90911582) is 4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide is CC(CC=O)C(CN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide?
The InChIKey is KVQFKPIMPMAOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3/c1-18(12-15-31)23(29-24(32)19-4-8-21(27)9-5-19)16-30-14-13-26(33,25(2,3)17-30)20-6-10-22(28)11-7-20/h4-11,15,18,23,33H,12-14,16-17H2,1-3H3,(H,29,32).
What are the key properties of 4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide?
4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide has a molecular weight of 491.46 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide is sourced from PubChem (CID 90911582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).