2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid

C37H35F3N2O5S — CID 88866979

IUPAC2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cccc(-c4cccc(C(F)(F)F)c4)c3)on2)cc1
InChIInChI=1S/C37H35F3N2O5S/c1-36(2,3)30-16-14-25(15-17-30)32(20-24-10-12-26(13-11-24)35(43)41-18-19-48(44,45)46)33-23-34(47-42-33)29-8-4-6-27(21-29)28-7-5-9-31(22-28)37(38,39)40/h4-17,21-23,32H,18-20H2,1-3H3,(H,41,43)(H,44,45,46)
InChIKeyCKAUWHXHCXQDRV-UHFFFAOYSA-N
MW676.76 g/mol
LogP8.32
Rot. Bonds10

About 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866979) has the molecular formula C37H35F3N2O5S and a molecular weight of 676.76 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866979
Molecular FormulaC37H35F3N2O5S
Molecular Weight676.76 g/mol
Exact Mass676.22
IUPAC Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cccc(-c4cccc(C(F)(F)F)c4)c3)on2)cc1
InChIInChI=1S/C37H35F3N2O5S/c1-36(2,3)30-16-14-25(15-17-30)32(20-24-10-12-26(13-11-24)35(43)41-18-19-48(44,45)46)33-23-34(47-42-33)29-8-4-6-27(21-29)28-7-5-9-31(22-28)37(38,39)40/h4-17,21-23,32H,18-20H2,1-3H3,(H,41,43)(H,44,45,46)
InChIKeyCKAUWHXHCXQDRV-UHFFFAOYSA-N
XLogP8.32
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (CID 88866979) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cccc(-c4cccc(C(F)(F)F)c4)c3)on2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is CKAUWHXHCXQDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N2O5S/c1-36(2,3)30-16-14-25(15-17-30)32(20-24-10-12-26(13-11-24)35(43)41-18-19-48(44,45)46)33-23-34(47-42-33)29-8-4-6-27(21-29)28-7-5-9-31(22-28)37(38,39)40/h4-17,21-23,32H,18-20H2,1-3H3,(H,41,43)(H,44,45,46).
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 676.76 g/mol, XLogP of 8.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).