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

C22H19F4N3O3 — CID 57411218

IUPAC1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(F)c1
InChIInChI=1S/C22H19F4N3O3/c1-12-7-18(32-11-21(20(30)31)5-2-6-21)27-9-15(12)13-3-4-14(16(23)8-13)19-28-10-17(29-19)22(24,25)26/h3-4,7-10H,2,5-6,11H2,1H3,(H,28,29)(H,30,31)
InChIKeyRFBNHWZHQVPKBN-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.24
Rot. Bonds6

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

1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 57411218) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID57411218
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC Name1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(F)c1
InChIInChI=1S/C22H19F4N3O3/c1-12-7-18(32-11-21(20(30)31)5-2-6-21)27-9-15(12)13-3-4-14(16(23)8-13)19-28-10-17(29-19)22(24,25)26/h3-4,7-10H,2,5-6,11H2,1H3,(H,28,29)(H,30,31)
InChIKeyRFBNHWZHQVPKBN-UHFFFAOYSA-N
XLogP5.24
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 57411218) is 1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(F)c1.
What is the InChIKey of 1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is RFBNHWZHQVPKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-12-7-18(32-11-21(20(30)31)5-2-6-21)27-9-15(12)13-3-4-14(16(23)8-13)19-28-10-17(29-19)22(24,25)26/h3-4,7-10H,2,5-6,11H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 449.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 57411218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).