2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid

C28H24F3N3O3 — CID 152542304

IUPAC2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(c2ccc(-c3nnc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)o3)cc2)C1
InChIInChI=1S/C28H24F3N3O3/c1-17(27(35)36)34-14-13-22(16-34)18-7-9-20(10-8-18)25-32-33-26(37-25)21-11-12-23(19-5-3-2-4-6-19)24(15-21)28(29,30)31/h2-12,15,17,22H,13-14,16H2,1H3,(H,35,36)
InChIKeyYLUDTTVUEIPMTE-UHFFFAOYSA-N
MW507.51 g/mol
LogP6.35
Rot. Bonds6

About 2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid

2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 152542304) has the molecular formula C28H24F3N3O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid
PubChem CID152542304
Molecular FormulaC28H24F3N3O3
Molecular Weight507.51 g/mol
Exact Mass507.18
IUPAC Name2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(c2ccc(-c3nnc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)o3)cc2)C1
InChIInChI=1S/C28H24F3N3O3/c1-17(27(35)36)34-14-13-22(16-34)18-7-9-20(10-8-18)25-32-33-26(37-25)21-11-12-23(19-5-3-2-4-6-19)24(15-21)28(29,30)31/h2-12,15,17,22H,13-14,16H2,1H3,(H,35,36)
InChIKeyYLUDTTVUEIPMTE-UHFFFAOYSA-N
XLogP6.35
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 59863067
3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid
CID 141317851
2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 79406550
3-phenyl-1-propan-2-ylpyrrolidine
CID 3447557
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
ethyl 2-(3-phenylpyrrolidin-1-yl)propanoate
CID 62070395
[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 69185358
1,4-dihydroxy-4-methyl-3-[4-(4-phenylphenyl)piperidin-1-yl]pentan-2-one
CID 157384353
(2S)-2-[(2S)-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 124692216
5-hydroxy-1-methyl-2-[4-phenyl-3-(trifluoromethyl)phenyl]-2H-pyridine-4-carboxylic acid
CID 143975568
N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
CID 59643596
1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid
CID 70685939

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid (CID 152542304) is 2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid is CC(C(=O)O)N1CCC(c2ccc(-c3nnc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)o3)cc2)C1.
What is the InChIKey of 2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is YLUDTTVUEIPMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O3/c1-17(27(35)36)34-14-13-22(16-34)18-7-9-20(10-8-18)25-32-33-26(37-25)21-11-12-23(19-5-3-2-4-6-19)24(15-21)28(29,30)31/h2-12,15,17,22H,13-14,16H2,1H3,(H,35,36).
What are the key properties of 2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid?
2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 507.51 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 152542304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).