3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid

C21H21F2N3O3 — CID 11611053

IUPAC3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(C(F)(F)C(C)C)cn2)n1
InChIInChI=1S/C21H21F2N3O3/c1-12(2)21(22,23)15-6-8-17(24-11-15)20-25-19(26-29-20)16-7-4-14(10-13(16)3)5-9-18(27)28/h4,6-8,10-12H,5,9H2,1-3H3,(H,27,28)
InChIKeyMPJNTMGLPUJHMF-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.87
Rot. Bonds7

About 3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid

3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid (PubChem CID 11611053) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
PubChem CID11611053
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(C(F)(F)C(C)C)cn2)n1
InChIInChI=1S/C21H21F2N3O3/c1-12(2)21(22,23)15-6-8-17(24-11-15)20-25-19(26-29-20)16-7-4-14(10-13(16)3)5-9-18(27)28/h4,6-8,10-12H,5,9H2,1-3H3,(H,27,28)
InChIKeyMPJNTMGLPUJHMF-UHFFFAOYSA-N
XLogP4.87
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid (CID 11611053) is 3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(C(F)(F)C(C)C)cn2)n1.
What is the InChIKey of 3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The InChIKey is MPJNTMGLPUJHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-12(2)21(22,23)15-6-8-17(24-11-15)20-25-19(26-29-20)16-7-4-14(10-13(16)3)5-9-18(27)28/h4,6-8,10-12H,5,9H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid has a molecular weight of 401.41 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[5-(1,1-difluoro-2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 11611053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).