2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid

C22H22F3N3O3 — CID 67975288

IUPAC2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid
SMILESCCC(CC)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C22H22F3N3O3/c1-3-21(4-2,20(29)30)13-31-16-8-5-14(6-9-16)17-10-7-15(11-26-17)19-27-12-18(28-19)22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyIRXRNQRHHOLFAO-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.43
Rot. Bonds8

About 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid

2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid (PubChem CID 67975288) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid
PubChem CID67975288
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid
SMILESCCC(CC)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C22H22F3N3O3/c1-3-21(4-2,20(29)30)13-31-16-8-5-14(6-9-16)17-10-7-15(11-26-17)19-27-12-18(28-19)22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyIRXRNQRHHOLFAO-UHFFFAOYSA-N
XLogP5.43
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid (CID 67975288) is 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid is CCC(CC)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid?
The InChIKey is IRXRNQRHHOLFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-3-21(4-2,20(29)30)13-31-16-8-5-14(6-9-16)17-10-7-15(11-26-17)19-27-12-18(28-19)22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid?
2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid has a molecular weight of 433.43 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid is sourced from PubChem (CID 67975288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).