3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride

C19H16ClF3N4O4 — CID 170158234

IUPAC3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)C(=O)Nc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C19H15F3N4O4.ClH/c20-19(21,22)12-3-1-2-11(8-12)16-25-18(30-26-16)10-4-6-13(7-5-10)24-17(29)14(23)9-15(27)28;/h1-8,14H,9,23H2,(H,24,29)(H,27,28);1H
InChIKeyKLKAERZOGSSKDS-UHFFFAOYSA-N
MW456.81 g/mol
LogP3.58
Rot. Bonds6

About 3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride

3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride (PubChem CID 170158234) has the molecular formula C19H16ClF3N4O4 and a molecular weight of 456.81 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride
PubChem CID170158234
Molecular FormulaC19H16ClF3N4O4
Molecular Weight456.81 g/mol
Exact Mass456.08
IUPAC Name3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)C(=O)Nc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C19H15F3N4O4.ClH/c20-19(21,22)12-3-1-2-11(8-12)16-25-18(30-26-16)10-4-6-13(7-5-10)24-17(29)14(23)9-15(27)28;/h1-8,14H,9,23H2,(H,24,29)(H,27,28);1H
InChIKeyKLKAERZOGSSKDS-UHFFFAOYSA-N
XLogP3.58
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.81
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5191480
(2R)-2-[[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propanamide
CID 70707331
2-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 3492218
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
5-(6-pyrimidin-5-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 56888384
N-benzhydryl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756426
N-methyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6471602
2-cyano-N-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 168521112
(2S)-2-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 119314171
N-[(1R)-1-phenylethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100755550
2-fluoro-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 55897568

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride?
The IUPAC name of 3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride (CID 170158234) is 3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride?
The canonical SMILES for 3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride is Cl.NC(CC(=O)O)C(=O)Nc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1.
What is the InChIKey of 3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride?
The InChIKey is KLKAERZOGSSKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4.ClH/c20-19(21,22)12-3-1-2-11(8-12)16-25-18(30-26-16)10-4-6-13(7-5-10)24-17(29)14(23)9-15(27)28;/h1-8,14H,9,23H2,(H,24,29)(H,27,28);1H.
What are the key properties of 3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride?
3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride has a molecular weight of 456.81 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]butanoic acid;hydrochloride is sourced from PubChem (CID 170158234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).