3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C22H19ClF5N3O3 — CID 88574184

IUPAC3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)C(F)(F)F)[nH]2)c(Cl)c1
InChIInChI=1S/C22H19ClF5N3O3/c1-11-6-17(34-10-20(2,3)19(32)33)29-8-14(11)12-4-5-13(15(23)7-12)18-30-9-16(31-18)21(24,25)22(26,27)28/h4-9H,10H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyVZBBFPRXKYOPDX-UHFFFAOYSA-N
MW503.86 g/mol
LogP6.24
Rot. Bonds7

About 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 88574184) has the molecular formula C22H19ClF5N3O3 and a molecular weight of 503.86 g/mol. Its IUPAC name is 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID88574184
Molecular FormulaC22H19ClF5N3O3
Molecular Weight503.86 g/mol
Exact Mass503.10
IUPAC Name3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)C(F)(F)F)[nH]2)c(Cl)c1
InChIInChI=1S/C22H19ClF5N3O3/c1-11-6-17(34-10-20(2,3)19(32)33)29-8-14(11)12-4-5-13(15(23)7-12)18-30-9-16(31-18)21(24,25)22(26,27)28/h4-9H,10H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyVZBBFPRXKYOPDX-UHFFFAOYSA-N
XLogP6.24
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 88574184) is 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)C(F)(F)F)[nH]2)c(Cl)c1.
What is the InChIKey of 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is VZBBFPRXKYOPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF5N3O3/c1-11-6-17(34-10-20(2,3)19(32)33)29-8-14(11)12-4-5-13(15(23)7-12)18-30-9-16(31-18)21(24,25)22(26,27)28/h4-9H,10H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 503.86 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-chloro-4-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 88574184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).