N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide

C27H23F5N4O2 — CID 155373658

About N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide

N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide (PubChem CID 155373658) has the molecular formula C27H23F5N4O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide
• PubChem CID: 155373658
• Molecular Formula: C27H23F5N4O2
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1cccc(CC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C27H23F5N4O2/c1-17(2)20-5-3-4-18(14-20)15-24(37)34-21-8-6-19(7-9-21)25-33-16-36(35-25)22-10-12-23(13-11-22)38-27(31,32)26(28,29)30/h3-14,16-17H,15H2,1-2H3,(H,34,37)
• InChIKey: FIKOAWJRQAYLNF-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide?

The IUPAC name of N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide (CID 155373658) is N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide.

What is the SMILES notation for N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide?

The canonical SMILES for N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide is CC(C)c1cccc(CC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide?

The InChIKey is FIKOAWJRQAYLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O2/c1-17(2)20-5-3-4-18(14-20)15-24(37)34-21-8-6-19(7-9-21)25-33-16-36(35-25)22-10-12-23(13-11-22)38-27(31,32)26(28,29)30/h3-14,16-17H,15H2,1-2H3,(H,34,37).

What are the key properties of N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide?

N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide has a molecular weight of 530.50 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 155373658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).