1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid

C22H20F3N3O3 — CID 57410981

IUPAC1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ccc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1
InChIInChI=1S/C22H20F3N3O3/c1-13-9-15(31-12-21(20(29)30)7-2-8-21)4-5-16(13)17-6-3-14(10-26-17)19-27-11-18(28-19)22(23,24)25/h3-6,9-11H,2,7-8,12H2,1H3,(H,27,28)(H,29,30)
InChIKeyVUSHLZFSHICZBY-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.10
Rot. Bonds6

About 1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid

1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid (PubChem CID 57410981) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid
PubChem CID57410981
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ccc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1
InChIInChI=1S/C22H20F3N3O3/c1-13-9-15(31-12-21(20(29)30)7-2-8-21)4-5-16(13)17-6-3-14(10-26-17)19-27-11-18(28-19)22(23,24)25/h3-6,9-11H,2,7-8,12H2,1H3,(H,27,28)(H,29,30)
InChIKeyVUSHLZFSHICZBY-UHFFFAOYSA-N
XLogP5.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid (CID 57410981) is 1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid is Cc1cc(OCC2(C(=O)O)CCC2)ccc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1.
What is the InChIKey of 1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is VUSHLZFSHICZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-13-9-15(31-12-21(20(29)30)7-2-8-21)4-5-16(13)17-6-3-14(10-26-17)19-27-11-18(28-19)22(23,24)25/h3-6,9-11H,2,7-8,12H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid?
1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 57410981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).