3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C21H18ClF5N4O3 — CID 88574066

IUPAC3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(C(F)(F)C(F)(F)F)[nH]2)c(Cl)c1
InChIInChI=1S/C21H18ClF5N4O3/c1-10-4-15(34-9-19(2,3)18(32)33)28-7-12(10)11-5-13(22)16(29-6-11)17-30-8-14(31-17)20(23,24)21(25,26)27/h4-8H,9H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyUCWSTCMJBBKJJG-UHFFFAOYSA-N
MW504.84 g/mol
LogP5.64
Rot. Bonds7

About 3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 88574066) has the molecular formula C21H18ClF5N4O3 and a molecular weight of 504.84 g/mol. Its IUPAC name is 3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID88574066
Molecular FormulaC21H18ClF5N4O3
Molecular Weight504.84 g/mol
Exact Mass504.10
IUPAC Name3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(C(F)(F)C(F)(F)F)[nH]2)c(Cl)c1
InChIInChI=1S/C21H18ClF5N4O3/c1-10-4-15(34-9-19(2,3)18(32)33)28-7-12(10)11-5-13(22)16(29-6-11)17-30-8-14(31-17)20(23,24)21(25,26)27/h4-8H,9H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyUCWSTCMJBBKJJG-UHFFFAOYSA-N
XLogP5.64
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.84
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-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-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 88574066) is 3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(C(F)(F)C(F)(F)F)[nH]2)c(Cl)c1.
What is the InChIKey of 3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is UCWSTCMJBBKJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N4O3/c1-10-4-15(34-9-19(2,3)18(32)33)28-7-12(10)11-5-13(22)16(29-6-11)17-30-8-14(31-17)20(23,24)21(25,26)27/h4-8H,9H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 504.84 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 88574066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).