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

C30H37F4N3O4Si — CID 67973407

IUPAC1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid
SMILESCCC(Oc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)c(F)c2)cn1)C1(C(=O)O)CCC1
InChIInChI=1S/C30H37F4N3O4Si/c1-6-25(29(28(38)39)10-7-11-29)41-26-14-19(2)22(16-35-26)20-8-9-21(23(31)15-20)27-36-24(30(32,33)34)17-37(27)18-40-12-13-42(3,4)5/h8-9,14-17,25H,6-7,10-13,18H2,1-5H3,(H,38,39)
InChIKeyPPEUXCPFJQNDQQ-UHFFFAOYSA-N
MW607.72 g/mol
LogP7.80
Rot. Bonds12

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

1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid (PubChem CID 67973407) has the molecular formula C30H37F4N3O4Si and a molecular weight of 607.72 g/mol. Its IUPAC name is 1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid
PubChem CID67973407
Molecular FormulaC30H37F4N3O4Si
Molecular Weight607.72 g/mol
Exact Mass607.25
IUPAC Name1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid
SMILESCCC(Oc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)c(F)c2)cn1)C1(C(=O)O)CCC1
InChIInChI=1S/C30H37F4N3O4Si/c1-6-25(29(28(38)39)10-7-11-29)41-26-14-19(2)22(16-35-26)20-8-9-21(23(31)15-20)27-36-24(30(32,33)34)17-37(27)18-40-12-13-42(3,4)5/h8-9,14-17,25H,6-7,10-13,18H2,1-5H3,(H,38,39)
InChIKeyPPEUXCPFJQNDQQ-UHFFFAOYSA-N
XLogP7.80
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid (CID 67973407) is 1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid is CCC(Oc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)c(F)c2)cn1)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid?
The InChIKey is PPEUXCPFJQNDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F4N3O4Si/c1-6-25(29(28(38)39)10-7-11-29)41-26-14-19(2)22(16-35-26)20-8-9-21(23(31)15-20)27-36-24(30(32,33)34)17-37(27)18-40-12-13-42(3,4)5/h8-9,14-17,25H,6-7,10-13,18H2,1-5H3,(H,38,39).
What are the key properties of 1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid?
1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid has a molecular weight of 607.72 g/mol, XLogP of 7.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]propyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 67973407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).