3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid

C24H25F3N4O4 — CID 146236718

IUPAC3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
SMILESCCCC[C@@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C24H25F3N4O4/c1-2-3-4-19(29-18-11-9-16(10-12-18)21(34)28-14-13-20(32)33)15-5-7-17(8-6-15)22-30-31-23(35-22)24(25,26)27/h5-12,19,29H,2-4,13-14H2,1H3,(H,28,34)(H,32,33)/t19-/m1/s1
InChIKeyRURBCVDGHXEPBB-LJQANCHMSA-N
MW490.48 g/mol
LogP5.30
Rot. Bonds11

About 3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146236718) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
PubChem CID146236718
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
SMILESCCCC[C@@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C24H25F3N4O4/c1-2-3-4-19(29-18-11-9-16(10-12-18)21(34)28-14-13-20(32)33)15-5-7-17(8-6-15)22-30-31-23(35-22)24(25,26)27/h5-12,19,29H,2-4,13-14H2,1H3,(H,28,34)(H,32,33)/t19-/m1/s1
InChIKeyRURBCVDGHXEPBB-LJQANCHMSA-N
XLogP5.30
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid
CID 157078299
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 (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate
CID 172696608
2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid
CID 146236840
3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid
CID 146236819
5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid
CID 158996953
3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 146236698
3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224390
3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146224432
(2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 172847930
5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 158294468

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid (CID 146236718) is 3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid is CCCC[C@@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1.
What is the InChIKey of 3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is RURBCVDGHXEPBB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-2-3-4-19(29-18-11-9-16(10-12-18)21(34)28-14-13-20(32)33)15-5-7-17(8-6-15)22-30-31-23(35-22)24(25,26)27/h5-12,19,29H,2-4,13-14H2,1H3,(H,28,34)(H,32,33)/t19-/m1/s1.
What are the key properties of 3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 490.48 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146236718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).