2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid

C21H20F5N5O4 — CID 118030652

IUPAC2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)C(F)(F)F)n[nH]2)nc1
InChIInChI=1S/C21H20F5N5O4/c1-11-6-15(34-9-19(2,3)17(32)33)28-8-13(11)12-4-5-14(27-7-12)16-29-18(31-30-16)35-10-20(22,23)21(24,25)26/h4-8H,9-10H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyFOBMAMMOPWAECG-UHFFFAOYSA-N
MW501.41 g/mol
LogP4.30
Rot. Bonds9

About 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid

2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 118030652) has the molecular formula C21H20F5N5O4 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID118030652
Molecular FormulaC21H20F5N5O4
Molecular Weight501.41 g/mol
Exact Mass501.14
IUPAC Name2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)C(F)(F)F)n[nH]2)nc1
InChIInChI=1S/C21H20F5N5O4/c1-11-6-15(34-9-19(2,3)17(32)33)28-8-13(11)12-4-5-14(27-7-12)16-29-18(31-30-16)35-10-20(22,23)21(24,25)26/h4-8H,9-10H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyFOBMAMMOPWAECG-UHFFFAOYSA-N
XLogP4.30
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid (CID 118030652) is 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)C(F)(F)F)n[nH]2)nc1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is FOBMAMMOPWAECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5O4/c1-11-6-15(34-9-19(2,3)17(32)33)28-8-13(11)12-4-5-14(27-7-12)16-29-18(31-30-16)35-10-20(22,23)21(24,25)26/h4-8H,9-10H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 501.41 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 118030652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).