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

C30H40ClN3O4 — CID 58457274

About 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

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 (PubChem CID 58457274) has the molecular formula C30H40ClN3O4 and a molecular weight of 542.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58457274
• Molecular Formula: C30H40ClN3O4
• Molecular Weight: 542.12 g/mol
• Exact Mass: 541.27
• IUPAC Name: 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
• SMILES: CC(C)[C@@H](NC(=O)c1cccc(CC(=O)CN(C)C)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C30H40ClN3O4/c1-20(2)26(32-27(36)22-9-7-8-21(16-22)17-25(35)18-33(5)6)28(37)34-15-14-30(38,29(3,4)19-34)23-10-12-24(31)13-11-23/h7-13,16,20,26,38H,14-15,17-19H2,1-6H3,(H,32,36)/t26-,30+/m1/s1
• InChIKey: AERWTMPDJQBQET-VIZCGCQYSA-N
• XLogP: 3.91
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.12
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)[C@@H](NC(=O)c1cccc(CC(=O)CN(C)C)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of 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?

The InChIKey is AERWTMPDJQBQET-VIZCGCQYSA-N. The full InChI is InChI=1S/C30H40ClN3O4/c1-20(2)26(32-27(36)22-9-7-8-21(16-22)17-25(35)18-33(5)6)28(37)34-15-14-30(38,29(3,4)19-34)23-10-12-24(31)13-11-23/h7-13,16,20,26,38H,14-15,17-19H2,1-6H3,(H,32,36)/t26-,30+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 542.12 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58457274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).