1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone

C24H25Cl4N3O3 — CID 162159004

About 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone

1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone (PubChem CID 162159004) has the molecular formula C24H25Cl4N3O3 and a molecular weight of 545.29 g/mol. Its IUPAC name is 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone
• PubChem CID: 162159004
• Molecular Formula: C24H25Cl4N3O3
• Molecular Weight: 545.29 g/mol
• Exact Mass: 543.07
• IUPAC Name: 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone
• SMILES: COCCC1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](CC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
• InChI: InChI=1S/C24H25Cl4N3O3/c1-31-23(20(27)12-30-31)17-10-22(34-24(17)28)21(32)8-14-11-29-15(5-6-33-2)9-16(14)13-3-4-18(25)19(26)7-13/h3-4,7,10,12,14-16,29H,5-6,8-9,11H2,1-2H3/t14-,15?,16+/m1/s1
• InChIKey: ZMFGSDRASXOJES-TUOGLVOQSA-N
• XLogP: 6.66
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.29
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone?

The IUPAC name of 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone (CID 162159004) is 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone.

What is the SMILES notation for 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone?

The canonical SMILES for 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone is COCCC1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](CC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1.

What is the InChIKey of 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone?

The InChIKey is ZMFGSDRASXOJES-TUOGLVOQSA-N. The full InChI is InChI=1S/C24H25Cl4N3O3/c1-31-23(20(27)12-30-31)17-10-22(34-24(17)28)21(32)8-14-11-29-15(5-6-33-2)9-16(14)13-3-4-18(25)19(26)7-13/h3-4,7,10,12,14-16,29H,5-6,8-9,11H2,1-2H3/t14-,15?,16+/m1/s1.

What are the key properties of 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone?

1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone has a molecular weight of 545.29 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]-2-[(3S,4R)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 162159004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).