N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C26H27Cl2FN4O2 — CID 171683468

About N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 171683468) has the molecular formula C26H27Cl2FN4O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
• PubChem CID: 171683468
• Molecular Formula: C26H27Cl2FN4O2
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.15
• IUPAC Name: N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
• SMILES: Cc1nn(C)c(C)c1CC(=O)Nc1ccc(C2CCN(C(=O)c3cc(Cl)c(Cl)cc3F)CC2)cc1
• InChI: InChI=1S/C26H27Cl2FN4O2/c1-15-20(16(2)32(3)31-15)13-25(34)30-19-6-4-17(5-7-19)18-8-10-33(11-9-18)26(35)21-12-22(27)23(28)14-24(21)29/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,30,34)
• InChIKey: JKHKWRAMILHGJJ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?

The IUPAC name of N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 171683468) is N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

What is the SMILES notation for N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?

The canonical SMILES for N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1CC(=O)Nc1ccc(C2CCN(C(=O)c3cc(Cl)c(Cl)cc3F)CC2)cc1.

What is the InChIKey of N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?

The InChIKey is JKHKWRAMILHGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O2/c1-15-20(16(2)32(3)31-15)13-25(34)30-19-6-4-17(5-7-19)18-8-10-33(11-9-18)26(35)21-12-22(27)23(28)14-24(21)29/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,30,34).

What are the key properties of N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?

N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 517.43 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 171683468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).