5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid

C25H26F3N3O4 — CID 157078299

IUPAC5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid
SMILESCCCCC(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C25H26F3N3O4/c1-2-3-5-20(29-19-14-12-17(13-15-19)21(32)6-4-7-22(33)34)16-8-10-18(11-9-16)23-30-31-24(35-23)25(26,27)28/h8-15,20,29H,2-7H2,1H3,(H,33,34)
InChIKeyADFSOKNDYSPXDT-UHFFFAOYSA-N
MW489.49 g/mol
LogP6.54
Rot. Bonds12

About 5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid

5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid (PubChem CID 157078299) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid
PubChem CID157078299
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid
SMILESCCCCC(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C25H26F3N3O4/c1-2-3-5-20(29-19-14-12-17(13-15-19)21(32)6-4-7-22(33)34)16-8-10-18(11-9-16)23-30-31-24(35-23)25(26,27)28/h8-15,20,29H,2-7H2,1H3,(H,33,34)
InChIKeyADFSOKNDYSPXDT-UHFFFAOYSA-N
XLogP6.54
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
CID 146236718
5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid
CID 158996953
5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 158294468
ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate
CID 172696608
5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-2-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 152991178
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate
CID 149225443
5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid
CID 158603724
3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
CID 146236820
ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate
CID 147282285
2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid
CID 146236840
ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate
CID 158843509

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid?
The IUPAC name of 5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid (CID 157078299) is 5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid?
The canonical SMILES for 5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid is CCCCC(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1.
What is the InChIKey of 5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid?
The InChIKey is ADFSOKNDYSPXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-2-3-5-20(29-19-14-12-17(13-15-19)21(32)6-4-7-22(33)34)16-8-10-18(11-9-16)23-30-31-24(35-23)25(26,27)28/h8-15,20,29H,2-7H2,1H3,(H,33,34).
What are the key properties of 5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid?
5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid has a molecular weight of 489.49 g/mol, XLogP of 6.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid is sourced from PubChem (CID 157078299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).