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

C29H39ClN4O4 — CID 68851663

About 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

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 (PubChem CID 68851663) has the molecular formula C29H39ClN4O4 and a molecular weight of 543.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68851663
• Molecular Formula: C29H39ClN4O4
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.27
• IUPAC Name: 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
• SMILES: CC(NC(=O)c1cccc(NC(=O)CN(C)C)c1)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C29H39ClN4O4/c1-19(20(2)31-26(36)21-8-7-9-24(16-21)32-25(35)17-33(5)6)27(37)34-15-14-29(38,28(3,4)18-34)22-10-12-23(30)13-11-22/h7-13,16,19-20,38H,14-15,17-18H2,1-6H3,(H,31,36)(H,32,35)/t19-,20?,29+/m1/s1
• InChIKey: KQEFZCZLTSAVLJ-OQQWWHQWSA-N
• XLogP: 3.74
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is KQEFZCZLTSAVLJ-OQQWWHQWSA-N. The full InChI is InChI=1S/C29H39ClN4O4/c1-19(20(2)31-26(36)21-8-7-9-24(16-21)32-25(35)17-33(5)6)27(37)34-15-14-29(38,28(3,4)18-34)22-10-12-23(30)13-11-22/h7-13,16,19-20,38H,14-15,17-18H2,1-6H3,(H,31,36)(H,32,35)/t19-,20?,29+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 543.11 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 68851663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).