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

C25H27F3N4O4S — CID 148927638

IUPAC1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCSCCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2cnc(OCC3(C(=O)O)CCC3)cc2C)cn1
InChIInChI=1S/C25H27F3N4O4S/c1-16-10-21(36-14-24(23(33)34)6-3-7-24)30-12-18(16)17-4-5-19(29-11-17)22-31-20(25(26,27)28)13-32(22)15-35-8-9-37-2/h4-5,10-13H,3,6-9,14-15H2,1-2H3,(H,33,34)
InChIKeyPLHLQDSYTNTKHN-UHFFFAOYSA-N
MW536.58 g/mol
LogP5.31
Rot. Bonds11

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

1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 148927638) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is 1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID148927638
Molecular FormulaC25H27F3N4O4S
Molecular Weight536.58 g/mol
Exact Mass536.17
IUPAC Name1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCSCCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2cnc(OCC3(C(=O)O)CCC3)cc2C)cn1
InChIInChI=1S/C25H27F3N4O4S/c1-16-10-21(36-14-24(23(33)34)6-3-7-24)30-12-18(16)17-4-5-19(29-11-17)22-31-20(25(26,27)28)13-32(22)15-35-8-9-37-2/h4-5,10-13H,3,6-9,14-15H2,1-2H3,(H,33,34)
InChIKeyPLHLQDSYTNTKHN-UHFFFAOYSA-N
XLogP5.31
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

1-[[5-[3-chloro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid;methyl 1-[[5-[3-chloro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate
CID 162187776
2-[[2-(5-bromo-2-pyridinyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;ethyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;ethyl 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 160797547
ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 121354293
1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 151185691
methyl 3-[[5-[3-chloro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 67973607
1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 158423764
1-[[5-[6-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
CID 118134495
methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 150113872
1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one
CID 162190634
2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid
CID 134524849
tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
CID 86698168
1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
CID 123471292

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 148927638) is 1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is CSCCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2cnc(OCC3(C(=O)O)CCC3)cc2C)cn1.
What is the InChIKey of 1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is PLHLQDSYTNTKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-16-10-21(36-14-24(23(33)34)6-3-7-24)30-12-18(16)17-4-5-19(29-11-17)22-31-20(25(26,27)28)13-32(22)15-35-8-9-37-2/h4-5,10-13H,3,6-9,14-15H2,1-2H3,(H,33,34).
What are the key properties of 1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 536.58 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 148927638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).