N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide

C25H22F5N3O — CID 123893590

About N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide

N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 123893590) has the molecular formula C25H22F5N3O and a molecular weight of 475.46 g/mol. Its IUPAC name is N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
• PubChem CID: 123893590
• Molecular Formula: C25H22F5N3O
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.17
• IUPAC Name: N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
• SMILES: O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccccc2)nc1CC1CCCCC1
• InChI: InChI=1S/C25H22F5N3O/c26-20-16(21(27)23(29)24(30)22(20)28)12-19(34)33-25-17(11-14-7-3-1-4-8-14)32-18(13-31-25)15-9-5-2-6-10-15/h2,5-6,9-10,13-14H,1,3-4,7-8,11-12H2,(H,31,33,34)
• InChIKey: REWCHRPCJXZUEZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

The IUPAC name of N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 123893590) is N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

What is the SMILES notation for N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

The canonical SMILES for N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccccc2)nc1CC1CCCCC1.

What is the InChIKey of N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

The InChIKey is REWCHRPCJXZUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3O/c26-20-16(21(27)23(29)24(30)22(20)28)12-19(34)33-25-17(11-14-7-3-1-4-8-14)32-18(13-31-25)15-9-5-2-6-10-15/h2,5-6,9-10,13-14H,1,3-4,7-8,11-12H2,(H,31,33,34).

What are the key properties of N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 475.46 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 123893590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).