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

C21H19F5N4O4 — CID 118020731

IUPAC2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)C(F)(F)F)n[nH]3)cc2)cn1)C(=O)O
InChIInChI=1S/C21H19F5N4O4/c1-19(2,17(31)32)10-33-15-8-7-14(9-27-15)12-3-5-13(6-4-12)16-28-18(30-29-16)34-11-20(22,23)21(24,25)26/h3-9H,10-11H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyYULXTCQNCMAARH-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.60
Rot. Bonds9

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

2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 118020731) has the molecular formula C21H19F5N4O4 and a molecular weight of 486.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID118020731
Molecular FormulaC21H19F5N4O4
Molecular Weight486.40 g/mol
Exact Mass486.13
IUPAC Name2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)C(F)(F)F)n[nH]3)cc2)cn1)C(=O)O
InChIInChI=1S/C21H19F5N4O4/c1-19(2,17(31)32)10-33-15-8-7-14(9-27-15)12-3-5-13(6-4-12)16-28-18(30-29-16)34-11-20(22,23)21(24,25)26/h3-9H,10-11H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyYULXTCQNCMAARH-UHFFFAOYSA-N
XLogP4.60
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (CID 118020731) is 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)C(F)(F)F)n[nH]3)cc2)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is YULXTCQNCMAARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O4/c1-19(2,17(31)32)10-33-15-8-7-14(9-27-15)12-3-5-13(6-4-12)16-28-18(30-29-16)34-11-20(22,23)21(24,25)26/h3-9H,10-11H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 486.40 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 118020731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).