tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate

C26H26FN5O5 — CID 90429109

IUPACtert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3CF)n2)cc1
InChIInChI=1S/C26H26FN5O5/c1-26(2,3)36-21(33)15-28-24(35)22(34)16-9-11-17(12-10-16)23-30-25(37-31-23)19-14-29-32(20(19)13-27)18-7-5-4-6-8-18/h4-12,14,22,34H,13,15H2,1-3H3,(H,28,35)
InChIKeyLESMVLADIPNXAE-UHFFFAOYSA-N
MW507.52 g/mol
LogP3.55
Rot. Bonds8

About tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate

tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate (PubChem CID 90429109) has the molecular formula C26H26FN5O5 and a molecular weight of 507.52 g/mol. Its IUPAC name is tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate
PubChem CID90429109
Molecular FormulaC26H26FN5O5
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Nametert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3CF)n2)cc1
InChIInChI=1S/C26H26FN5O5/c1-26(2,3)36-21(33)15-28-24(35)22(34)16-9-11-17(12-10-16)23-30-25(37-31-23)19-14-29-32(20(19)13-27)18-7-5-4-6-8-18/h4-12,14,22,34H,13,15H2,1-3H3,(H,28,35)
InChIKeyLESMVLADIPNXAE-UHFFFAOYSA-N
XLogP3.55
TPSA132.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(R/S)-N-ethyl-2-hydroxy-2-(4-(5-(1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide
CID 53495804
Ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate
CID 66803650
3-[[4-[5-[1-Cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
CID 66805746
(2R)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 71258048
(2R)-2-hydroxy-N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 90654199
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
CID 162650599
3-[[4-[4-(3-Methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
CID 162674288
(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
CID 50924434
2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 50924436
2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
CID 50924597
2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 50924746
2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 50924748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate (CID 90429109) is tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3CF)n2)cc1.
What is the InChIKey of tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate?
The InChIKey is LESMVLADIPNXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5/c1-26(2,3)36-21(33)15-28-24(35)22(34)16-9-11-17(12-10-16)23-30-25(37-31-23)19-14-29-32(20(19)13-27)18-7-5-4-6-8-18/h4-12,14,22,34H,13,15H2,1-3H3,(H,28,35).
What are the key properties of tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate?
tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate has a molecular weight of 507.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[4-[5-[5-(fluoromethyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyacetyl]amino]acetate is sourced from PubChem (CID 90429109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).