N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide

C25H25ClFN3O3 — CID 53103476

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide (PubChem CID 53103476) has the molecular formula C25H25ClFN3O3 and a molecular weight of 469.94 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
• PubChem CID: 53103476
• Molecular Formula: C25H25ClFN3O3
• Molecular Weight: 469.94 g/mol
• Exact Mass: 469.16
• IUPAC Name: N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
• SMILES: O=C(CC1CCN(C(=O)c2ccc3oc(C4CC4)nc3c2)CC1)NCc1ccc(F)cc1Cl
• InChI: InChI=1S/C25H25ClFN3O3/c26-20-13-19(27)5-3-18(20)14-28-23(31)11-15-7-9-30(10-8-15)25(32)17-4-6-22-21(12-17)29-24(33-22)16-1-2-16/h3-6,12-13,15-16H,1-2,7-11,14H2,(H,28,31)
• InChIKey: GADXDFQUDYCUPI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.94
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide?

The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide (CID 53103476) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide.

What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide?

The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide is O=C(CC1CCN(C(=O)c2ccc3oc(C4CC4)nc3c2)CC1)NCc1ccc(F)cc1Cl.

What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide?

The InChIKey is GADXDFQUDYCUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O3/c26-20-13-19(27)5-3-18(20)14-28-23(31)11-15-7-9-30(10-8-15)25(32)17-4-6-22-21(12-17)29-24(33-22)16-1-2-16/h3-6,12-13,15-16H,1-2,7-11,14H2,(H,28,31).

What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide?

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 469.94 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 53103476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).