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

C26H22F3N5O3 — CID 118136464

IUPAC1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1cnc(-c2ncc(-c3ccccc3C(F)(F)F)[nH]2)nc1
InChIInChI=1S/C26H22F3N5O3/c1-15-9-21(37-14-25(24(35)36)7-4-8-25)30-12-18(15)16-10-31-22(32-11-16)23-33-13-20(34-23)17-5-2-3-6-19(17)26(27,28)29/h2-3,5-6,9-13H,4,7-8,14H2,1H3,(H,33,34)(H,35,36)
InChIKeyGSMBGTDADRSKQA-UHFFFAOYSA-N
MW509.49 g/mol
LogP5.56
Rot. Bonds7

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

1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 118136464) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID118136464
Molecular FormulaC26H22F3N5O3
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1cnc(-c2ncc(-c3ccccc3C(F)(F)F)[nH]2)nc1
InChIInChI=1S/C26H22F3N5O3/c1-15-9-21(37-14-25(24(35)36)7-4-8-25)30-12-18(15)16-10-31-22(32-11-16)23-33-13-20(34-23)17-5-2-3-6-19(17)26(27,28)29/h2-3,5-6,9-13H,4,7-8,14H2,1H3,(H,33,34)(H,35,36)
InChIKeyGSMBGTDADRSKQA-UHFFFAOYSA-N
XLogP5.56
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 118136464) is 1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1cnc(-c2ncc(-c3ccccc3C(F)(F)F)[nH]2)nc1.
What is the InChIKey of 1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is GSMBGTDADRSKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-15-9-21(37-14-25(24(35)36)7-4-8-25)30-12-18(15)16-10-31-22(32-11-16)23-33-13-20(34-23)17-5-2-3-6-19(17)26(27,28)29/h2-3,5-6,9-13H,4,7-8,14H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 509.49 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-5-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118136464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).