3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid

C35H30F4N6O7 — CID 53372157

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccc(OC(F)(F)F)cc5)cn4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C35H30F4N6O7/c1-34(2,3)51-33(49)41-23-10-5-21(6-11-23)30-44-29(45-52-30)25-14-4-19(16-26(25)36)17-27(31(46)47)42-32(48)43-28-15-9-22(18-40-28)20-7-12-24(13-8-20)50-35(37,38)39/h4-16,18,27H,17H2,1-3H3,(H,41,49)(H,46,47)(H2,40,42,43,48)
InChIKeyJVFUBIBMMSESOP-UHFFFAOYSA-N
MW722.65 g/mol
LogP7.67
Rot. Bonds10

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 53372157) has the molecular formula C35H30F4N6O7 and a molecular weight of 722.65 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-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]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-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
PubChem CID53372157
Molecular FormulaC35H30F4N6O7
Molecular Weight722.65 g/mol
Exact Mass722.21
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccc(OC(F)(F)F)cc5)cn4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C35H30F4N6O7/c1-34(2,3)51-33(49)41-23-10-5-21(6-11-23)30-44-29(45-52-30)25-14-4-19(16-26(25)36)17-27(31(46)47)42-32(48)43-28-15-9-22(18-40-28)20-7-12-24(13-8-20)50-35(37,38)39/h4-16,18,27H,17H2,1-3H3,(H,41,49)(H,46,47)(H2,40,42,43,48)
InChIKeyJVFUBIBMMSESOP-UHFFFAOYSA-N
XLogP7.67
TPSA177.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.65
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]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-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]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-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid (CID 53372157) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]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-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]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-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccc(OC(F)(F)F)cc5)cn4)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-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid?
The InChIKey is JVFUBIBMMSESOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F4N6O7/c1-34(2,3)51-33(49)41-23-10-5-21(6-11-23)30-44-29(45-52-30)25-14-4-19(16-26(25)36)17-27(31(46)47)42-32(48)43-28-15-9-22(18-40-28)20-7-12-24(13-8-20)50-35(37,38)39/h4-16,18,27H,17H2,1-3H3,(H,41,49)(H,46,47)(H2,40,42,43,48).
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-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 722.65 g/mol, XLogP of 7.67, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 53372157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).