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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid

C36H31F4N5O7 — CID 58032482

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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccc(OC(F)(F)F)cc5)cn4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C36H31F4N5O7/c1-35(2,3)51-30(46)18-20-4-7-23(8-5-20)32-44-31(45-52-32)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)50-36(38,39)40/h4-16,19,28H,17-18H2,1-3H3,(H,47,48)(H2,41,42,43,49)
InChIKeyBSWCNYMNQIKMDM-UHFFFAOYSA-N
MW721.66 g/mol
LogP7.20
Rot. Bonds11

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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 58032482) has the molecular formula C36H31F4N5O7 and a molecular weight of 721.66 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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
PubChem CID58032482
Molecular FormulaC36H31F4N5O7
Molecular Weight721.66 g/mol
Exact Mass721.22
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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccc(OC(F)(F)F)cc5)cn4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C36H31F4N5O7/c1-35(2,3)51-30(46)18-20-4-7-23(8-5-20)32-44-31(45-52-32)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)50-36(38,39)40/h4-16,19,28H,17-18H2,1-3H3,(H,47,48)(H2,41,42,43,49)
InChIKeyBSWCNYMNQIKMDM-UHFFFAOYSA-N
XLogP7.20
TPSA165.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.66
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189578
US9656959, Example 88
CID 57406248
US9877957, Example 73
CID 118930811
US20230348426, Example 9
CID 169319189
4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 51136870
N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 51136876
4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 51136893
N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]acetamide
CID 168290464
N-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-2-pyridyl]-4-[[(3R,5S)-3,5-dimethylmorpholin-4-yl]methyl]benzamide
CID 44449251
4-(diethylaminomethyl)-N-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-2-pyridyl]benzamide
CID 44449281
N-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-2-pyridyl]-4-methyl-benzamide
CID 44449309
3-[5-[4-(5-fluoro-2-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 11153081

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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid (CID 58032482) 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-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid is CC(C)(C)OC(=O)Cc1ccc(-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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid?
The InChIKey is BSWCNYMNQIKMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F4N5O7/c1-35(2,3)51-30(46)18-20-4-7-23(8-5-20)32-44-31(45-52-32)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)50-36(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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 721.66 g/mol, XLogP of 7.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 58032482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).