2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C38H39Cl2N3O9 — CID 67638423

About 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 67638423) has the molecular formula C38H39Cl2N3O9 and a molecular weight of 752.65 g/mol. Its IUPAC name is 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
• PubChem CID: 67638423
• Molecular Formula: C38H39Cl2N3O9
• Molecular Weight: 752.65 g/mol
• Exact Mass: 751.21
• IUPAC Name: 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
• SMILES: CC(=O)OC(c1ccnn1-c1ccccc1)C(CCN1CCC(OC(=O)CC(O)(CC(=O)O)C(=O)O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C38H39Cl2N3O9/c1-25(44)51-35(32-14-18-41-43(32)28-10-6-3-7-11-28)29(26-12-13-30(39)31(40)22-26)15-19-42-20-16-38(17-21-42,27-8-4-2-5-9-27)52-34(47)24-37(50,36(48)49)23-33(45)46/h2-14,18,22,29,35,50H,15-17,19-21,23-24H2,1H3,(H,45,46)(H,48,49)
• InChIKey: IIMBCDFCAZSPPV-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 168.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.65
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 67638423) is 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

The canonical SMILES for 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is CC(=O)OC(c1ccnn1-c1ccccc1)C(CCN1CCC(OC(=O)CC(O)(CC(=O)O)C(=O)O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

The InChIKey is IIMBCDFCAZSPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Cl2N3O9/c1-25(44)51-35(32-14-18-41-43(32)28-10-6-3-7-11-28)29(26-12-13-30(39)31(40)22-26)15-19-42-20-16-38(17-21-42,27-8-4-2-5-9-27)52-34(47)24-37(50,36(48)49)23-33(45)46/h2-14,18,22,29,35,50H,15-17,19-21,23-24H2,1H3,(H,45,46)(H,48,49).

What are the key properties of 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 752.65 g/mol, XLogP of 6.17, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 67638423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).