3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid

C37H32F4N4O6 — CID 68598920

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C37H32F4N4O6/c1-36(2,3)50-35(49)42-27-15-11-25(12-16-27)33-44-32(45-51-33)28-17-6-22(18-29(28)38)19-30(34(47)48)43-31(46)20-21-4-7-23(8-5-21)24-9-13-26(14-10-24)37(39,40)41/h4-18,30H,19-20H2,1-3H3,(H,42,49)(H,43,46)(H,47,48)
InChIKeySRTQHZSPMSDFAJ-UHFFFAOYSA-N
MW704.68 g/mol
LogP7.93
Rot. Bonds10

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid (PubChem CID 68598920) has the molecular formula C37H32F4N4O6 and a molecular weight of 704.68 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid
PubChem CID68598920
Molecular FormulaC37H32F4N4O6
Molecular Weight704.68 g/mol
Exact Mass704.23
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C37H32F4N4O6/c1-36(2,3)50-35(49)42-27-15-11-25(12-16-27)33-44-32(45-51-33)28-17-6-22(18-29(28)38)19-30(34(47)48)43-31(46)20-21-4-7-23(8-5-21)24-9-13-26(14-10-24)37(39,40)41/h4-18,30H,19-20H2,1-3H3,(H,42,49)(H,43,46)(H,47,48)
InChIKeySRTQHZSPMSDFAJ-UHFFFAOYSA-N
XLogP7.93
TPSA143.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.68
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid (CID 68598920) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C(=O)O)cc3F)no2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid?
The InChIKey is SRTQHZSPMSDFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F4N4O6/c1-36(2,3)50-35(49)42-27-15-11-25(12-16-27)33-44-32(45-51-33)28-17-6-22(18-29(28)38)19-30(34(47)48)43-31(46)20-21-4-7-23(8-5-21)24-9-13-26(14-10-24)37(39,40)41/h4-18,30H,19-20H2,1-3H3,(H,42,49)(H,43,46)(H,47,48).
What are the key properties of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid has a molecular weight of 704.68 g/mol, XLogP of 7.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 68598920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).