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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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).