3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid

C27H28F3N3O6S — CID 171488246

IUPAC3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid
SMILESC[C@H](O[C@H]1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3CC(C(F)(F)F)(S(=O)(=O)O)C3)cc2)on1
InChIInChI=1S/C27H28F3N3O6S/c1-18(38-24-4-2-3-13-37-24)25-31-11-12-33(25)17-22-14-23(39-32-22)21-9-7-19(8-10-21)5-6-20-15-26(16-20,27(28,29)30)40(34,35)36/h7-12,14,18,20,24H,2-4,13,15-17H2,1H3,(H,34,35,36)/t18-,20?,24-,26?/m0/s1
InChIKeyYTJAWWLCAGOZCI-WJYKTRORSA-N
MW579.60 g/mol
LogP5.14
Rot. Bonds7

About 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid

3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid (PubChem CID 171488246) has the molecular formula C27H28F3N3O6S and a molecular weight of 579.60 g/mol. Its IUPAC name is 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid
PubChem CID171488246
Molecular FormulaC27H28F3N3O6S
Molecular Weight579.60 g/mol
Exact Mass579.17
IUPAC Name3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid
SMILESC[C@H](O[C@H]1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3CC(C(F)(F)F)(S(=O)(=O)O)C3)cc2)on1
InChIInChI=1S/C27H28F3N3O6S/c1-18(38-24-4-2-3-13-37-24)25-31-11-12-33(25)17-22-14-23(39-32-22)21-9-7-19(8-10-21)5-6-20-15-26(16-20,27(28,29)30)40(34,35)36/h7-12,14,18,20,24H,2-4,13,15-17H2,1H3,(H,34,35,36)/t18-,20?,24-,26?/m0/s1
InChIKeyYTJAWWLCAGOZCI-WJYKTRORSA-N
XLogP5.14
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid?
The IUPAC name of 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid (CID 171488246) is 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid?
The canonical SMILES for 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid is C[C@H](O[C@H]1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3CC(C(F)(F)F)(S(=O)(=O)O)C3)cc2)on1.
What is the InChIKey of 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid?
The InChIKey is YTJAWWLCAGOZCI-WJYKTRORSA-N. The full InChI is InChI=1S/C27H28F3N3O6S/c1-18(38-24-4-2-3-13-37-24)25-31-11-12-33(25)17-22-14-23(39-32-22)21-9-7-19(8-10-21)5-6-20-15-26(16-20,27(28,29)30)40(34,35)36/h7-12,14,18,20,24H,2-4,13,15-17H2,1H3,(H,34,35,36)/t18-,20?,24-,26?/m0/s1.
What are the key properties of 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid?
3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid has a molecular weight of 579.60 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-[[2-[(1S)-1-[(2S)-oxan-2-yl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-1-(trifluoromethyl)cyclobutane-1-sulfonic acid is sourced from PubChem (CID 171488246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).