2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide

C30H30F6N4O4S — CID 22259308

About 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide

2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide (PubChem CID 22259308) has the molecular formula C30H30F6N4O4S and a molecular weight of 656.65 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide
• PubChem CID: 22259308
• Molecular Formula: C30H30F6N4O4S
• Molecular Weight: 656.65 g/mol
• Exact Mass: 656.19
• IUPAC Name: 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide
• SMILES: O=S(=O)(CC(F)(F)F)NCCc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H30F6N4O4S/c31-29(32,33)21-45(41,42)38-15-14-27-37-16-18-40(27)17-2-1-3-22-6-11-26(12-7-22)43-19-25-20-44-28(39-25)13-8-23-4-9-24(10-5-23)30(34,35)36/h4-13,16,18,20,38H,1-3,14-15,17,19,21H2/b13-8+
• InChIKey: NASSLWAKDCJLOH-MDWZMJQESA-N
• XLogP: 6.69
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide?

The IUPAC name of 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide (CID 22259308) is 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide?

The canonical SMILES for 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)NCCc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide?

The InChIKey is NASSLWAKDCJLOH-MDWZMJQESA-N. The full InChI is InChI=1S/C30H30F6N4O4S/c31-29(32,33)21-45(41,42)38-15-14-27-37-16-18-40(27)17-2-1-3-22-6-11-26(12-7-22)43-19-25-20-44-28(39-25)13-8-23-4-9-24(10-5-23)30(34,35)36/h4-13,16,18,20,38H,1-3,14-15,17,19,21H2/b13-8+.

What are the key properties of 2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide?

2,2,2-trifluoro-N-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide has a molecular weight of 656.65 g/mol, XLogP of 6.69, 15 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-[2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]ethanesulfonamide is sourced from PubChem (CID 22259308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).