3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide

C27H33ClN2O4 — CID 68848676

IUPAC3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
SMILESCC(=O)c1cccc(C(=O)NC(C)[C@@H](C)C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)c1
InChIInChI=1S/C27H33ClN2O4/c1-17(18(2)29-24(32)21-8-6-7-20(15-21)19(3)31)25(33)30-14-13-27(34,26(4,5)16-30)22-9-11-23(28)12-10-22/h6-12,15,17-18,34H,13-14,16H2,1-5H3,(H,29,32)/t17-,18?,27+/m1/s1
InChIKeyQHJQGWDBIVMOHW-ILPYMAIGSA-N
MW485.02 g/mol
LogP4.44
Rot. Bonds6

About 3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide

3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide (PubChem CID 68848676) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is 3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
PubChem CID68848676
Molecular FormulaC27H33ClN2O4
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC Name3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
SMILESCC(=O)c1cccc(C(=O)NC(C)[C@@H](C)C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)c1
InChIInChI=1S/C27H33ClN2O4/c1-17(18(2)29-24(32)21-8-6-7-20(15-21)19(3)31)25(33)30-14-13-27(34,26(4,5)16-30)22-9-11-23(28)12-10-22/h6-12,15,17-18,34H,13-14,16H2,1-5H3,(H,29,32)/t17-,18?,27+/m1/s1
InChIKeyQHJQGWDBIVMOHW-ILPYMAIGSA-N
XLogP4.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.02
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-3-[[2-(dimethylamino)acetyl]amino]benzamide
CID 68851663
3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68848592
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-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 58458021
4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid
CID 58457242
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[3-(dimethylamino)-2-oxopropyl]benzamide
CID 58457274
3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
CID 76725630
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 67299656
N-[4-[4-(4-chlorophenyl)-4-cyanopiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68847647
6-amino-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 67299545
[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 3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
The IUPAC name of 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) is 3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
The canonical SMILES for 3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide is CC(=O)c1cccc(C(=O)NC(C)[C@@H](C)C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)c1.
What is the InChIKey of 3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
The InChIKey is QHJQGWDBIVMOHW-ILPYMAIGSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c1-17(18(2)29-24(32)21-8-6-7-20(15-21)19(3)31)25(33)30-14-13-27(34,26(4,5)16-30)22-9-11-23(28)12-10-22/h6-12,15,17-18,34H,13-14,16H2,1-5H3,(H,29,32)/t17-,18?,27+/m1/s1.
What are the key properties of 3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide has a molecular weight of 485.02 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 68848676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).