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

C27H32ClF3N4O4Si — CID 67975310

IUPAC1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1cnc(-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)c(Cl)c1
InChIInChI=1S/C27H32ClF3N4O4Si/c1-17-10-22(39-15-26(25(36)37)6-5-7-26)32-13-19(17)18-11-20(28)23(33-12-18)24-34-21(27(29,30)31)14-35(24)16-38-8-9-40(2,3)4/h10-14H,5-9,15-16H2,1-4H3,(H,36,37)
InChIKeyRVGPHFZLEQWOAM-UHFFFAOYSA-N
MW597.11 g/mol
LogP6.93
Rot. Bonds11

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

1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 67975310) has the molecular formula C27H32ClF3N4O4Si and a molecular weight of 597.11 g/mol. Its IUPAC name is 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID67975310
Molecular FormulaC27H32ClF3N4O4Si
Molecular Weight597.11 g/mol
Exact Mass596.18
IUPAC Name1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1cnc(-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)c(Cl)c1
InChIInChI=1S/C27H32ClF3N4O4Si/c1-17-10-22(39-15-26(25(36)37)6-5-7-26)32-13-19(17)18-11-20(28)23(33-12-18)24-34-21(27(29,30)31)14-35(24)16-38-8-9-40(2,3)4/h10-14H,5-9,15-16H2,1-4H3,(H,36,37)
InChIKeyRVGPHFZLEQWOAM-UHFFFAOYSA-N
XLogP6.93
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.11
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 67975310) is 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1cnc(-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)c(Cl)c1.
What is the InChIKey of 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is RVGPHFZLEQWOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N4O4Si/c1-17-10-22(39-15-26(25(36)37)6-5-7-26)32-13-19(17)18-11-20(28)23(33-12-18)24-34-21(27(29,30)31)14-35(24)16-38-8-9-40(2,3)4/h10-14H,5-9,15-16H2,1-4H3,(H,36,37).
What are the key properties of 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 597.11 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 67975310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).