2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide

C27H27F3N4O4 — CID 166757185

About 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide

2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide (PubChem CID 166757185) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide
• PubChem CID: 166757185
• Molecular Formula: C27H27F3N4O4
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide
• SMILES: CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3(NC(=O)C(F)(F)F)CC3)cc2)on1
• InChI: InChI=1S/C27H27F3N4O4/c1-18(37-23-4-2-3-15-36-23)24-31-13-14-34(24)17-21-16-22(38-33-21)20-7-5-19(6-8-20)9-10-26(11-12-26)32-25(35)27(28,29)30/h5-8,13-14,16,18,23H,2-4,11-12,15,17H2,1H3,(H,32,35)
• InChIKey: TVDXXABLTBCIOL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 91.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide (CID 166757185) is 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide is CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3(NC(=O)C(F)(F)F)CC3)cc2)on1.

What is the InChIKey of 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide?

The InChIKey is TVDXXABLTBCIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-18(37-23-4-2-3-15-36-23)24-31-13-14-34(24)17-21-16-22(38-33-21)20-7-5-19(6-8-20)9-10-26(11-12-26)32-25(35)27(28,29)30/h5-8,13-14,16,18,23H,2-4,11-12,15,17H2,1H3,(H,32,35).

What are the key properties of 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide?

2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide has a molecular weight of 528.53 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide is sourced from PubChem (CID 166757185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).