1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

C21H19F3N4O3 — CID 67975289

IUPAC1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)nc1
InChIInChI=1S/C21H19F3N4O3/c1-12-7-17(31-11-20(19(29)30)5-2-6-20)26-9-14(12)13-3-4-15(25-8-13)18-27-10-16(28-18)21(22,23)24/h3-4,7-10H,2,5-6,11H2,1H3,(H,27,28)(H,29,30)
InChIKeyKQXSSGRQHKWHIV-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.49
Rot. Bonds6

About 1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 67975289) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID67975289
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)nc1
InChIInChI=1S/C21H19F3N4O3/c1-12-7-17(31-11-20(19(29)30)5-2-6-20)26-9-14(12)13-3-4-15(25-8-13)18-27-10-16(28-18)21(22,23)24/h3-4,7-10H,2,5-6,11H2,1H3,(H,27,28)(H,29,30)
InChIKeyKQXSSGRQHKWHIV-UHFFFAOYSA-N
XLogP4.49
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 67975289) is 1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)nc1.
What is the InChIKey of 1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is KQXSSGRQHKWHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-12-7-17(31-11-20(19(29)30)5-2-6-20)26-9-14(12)13-3-4-15(25-8-13)18-27-10-16(28-18)21(22,23)24/h3-4,7-10H,2,5-6,11H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 432.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 67975289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).