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

C32H30F6N2O5S — CID 88866981

IUPAC2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)on2)cc1
InChIInChI=1S/C32H30F6N2O5S/c1-30(2,3)23-10-8-20(9-11-23)26(14-19-4-6-21(7-5-19)29(41)39-12-13-46(42,43)44)27-18-28(45-40-27)22-15-24(31(33,34)35)17-25(16-22)32(36,37)38/h4-11,15-18,26H,12-14H2,1-3H3,(H,39,41)(H,42,43,44)
InChIKeyUMWMWFOXFHUKAV-UHFFFAOYSA-N
MW668.66 g/mol
LogP7.67
Rot. Bonds9

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

2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866981) has the molecular formula C32H30F6N2O5S and a molecular weight of 668.66 g/mol. Its IUPAC name is 2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866981
Molecular FormulaC32H30F6N2O5S
Molecular Weight668.66 g/mol
Exact Mass668.18
IUPAC Name2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)on2)cc1
InChIInChI=1S/C32H30F6N2O5S/c1-30(2,3)23-10-8-20(9-11-23)26(14-19-4-6-21(7-5-19)29(41)39-12-13-46(42,43)44)27-18-28(45-40-27)22-15-24(31(33,34)35)17-25(16-22)32(36,37)38/h4-11,15-18,26H,12-14H2,1-3H3,(H,39,41)(H,42,43,44)
InChIKeyUMWMWFOXFHUKAV-UHFFFAOYSA-N
XLogP7.67
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.66
LogP ≤ 57.67
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-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid (CID 88866981) is 2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)on2)cc1.
What is the InChIKey of 2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is UMWMWFOXFHUKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N2O5S/c1-30(2,3)23-10-8-20(9-11-23)26(14-19-4-6-21(7-5-19)29(41)39-12-13-46(42,43)44)27-18-28(45-40-27)22-15-24(31(33,34)35)17-25(16-22)32(36,37)38/h4-11,15-18,26H,12-14H2,1-3H3,(H,39,41)(H,42,43,44).
What are the key properties of 2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 668.66 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).