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

C36H31F4N5O6 — CID 58032333

IUPAC3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccc(C(F)(F)F)cc5)cn4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C36H31F4N5O6/c1-35(2,3)50-30(46)18-20-4-7-23(8-5-20)32-44-31(45-51-32)26-14-6-21(16-27(26)37)17-28(33(47)48)42-34(49)43-29-15-11-24(19-41-29)22-9-12-25(13-10-22)36(38,39)40/h4-16,19,28H,17-18H2,1-3H3,(H,47,48)(H2,41,42,43,49)
InChIKeyQTYYSTFEEFSWGP-UHFFFAOYSA-N
MW705.67 g/mol
LogP7.33
Rot. Bonds10

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

3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 58032333) has the molecular formula C36H31F4N5O6 and a molecular weight of 705.67 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
PubChem CID58032333
Molecular FormulaC36H31F4N5O6
Molecular Weight705.67 g/mol
Exact Mass705.22
IUPAC Name3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccc(C(F)(F)F)cc5)cn4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C36H31F4N5O6/c1-35(2,3)50-30(46)18-20-4-7-23(8-5-20)32-44-31(45-51-32)26-14-6-21(16-27(26)37)17-28(33(47)48)42-34(49)43-29-15-11-24(19-41-29)22-9-12-25(13-10-22)36(38,39)40/h4-16,19,28H,17-18H2,1-3H3,(H,47,48)(H2,41,42,43,49)
InChIKeyQTYYSTFEEFSWGP-UHFFFAOYSA-N
XLogP7.33
TPSA156.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.67
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylpyridin-2-yl)benzamide
CID 50828876
4-[[(2S)-2-[3-[2-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 45783372
N-(4-methyl-2-pyridinyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829216
6-methyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-5-pyridin-4-yl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
CID 136962130
3-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11152175
N-methyl-3-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 11175463
3-[5-[4-(2,2-difluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11186543
3-[5-[4-(3-fluoro-2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11199189
3-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-fluoroethyl)pyridin-2-amine
CID 11268602
3-[5-[4-[(1R)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11302732
3-[5-[4-(1,1-difluoro-2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11313938
N-methyl-3-[5-[4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 11349989

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid (CID 58032333) is 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid is CC(C)(C)OC(=O)Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccc(C(F)(F)F)cc5)cn4)C(=O)O)cc3F)no2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid?
The InChIKey is QTYYSTFEEFSWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F4N5O6/c1-35(2,3)50-30(46)18-20-4-7-23(8-5-20)32-44-31(45-51-32)26-14-6-21(16-27(26)37)17-28(33(47)48)42-34(49)43-29-15-11-24(19-41-29)22-9-12-25(13-10-22)36(38,39)40/h4-16,19,28H,17-18H2,1-3H3,(H,47,48)(H2,41,42,43,49).
What are the key properties of 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid?
3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 705.67 g/mol, XLogP of 7.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 58032333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).