2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C27H33F3N4O3Si — CID 162563663

IUPAC2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESC[SiH](C)CCOCn1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)nc1C(F)(F)F
InChIInChI=1S/C27H33F3N4O3Si/c1-38(2)14-13-37-17-34-26(27(28,29)30)32-25(33-34)22-11-12-23(31-16-22)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-24(35)36/h7-12,16,18-19,38H,3-6,13-15,17H2,1-2H3,(H,35,36)
InChIKeyIXIPAQNBRMBQBE-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.24
Rot. Bonds10

About 2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 162563663) has the molecular formula C27H33F3N4O3Si and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID162563663
Molecular FormulaC27H33F3N4O3Si
Molecular Weight546.67 g/mol
Exact Mass546.23
IUPAC Name2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESC[SiH](C)CCOCn1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)nc1C(F)(F)F
InChIInChI=1S/C27H33F3N4O3Si/c1-38(2)14-13-37-17-34-26(27(28,29)30)32-25(33-34)22-11-12-23(31-16-22)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-24(35)36/h7-12,16,18-19,38H,3-6,13-15,17H2,1-2H3,(H,35,36)
InChIKeyIXIPAQNBRMBQBE-UHFFFAOYSA-N
XLogP6.24
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.24
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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Related Compounds

1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one
CID 159438084
2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 118030645
2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
CID 138690940
2-[4-(4-pyrazin-2-ylphenyl)cyclohexyl]acetic acid
CID 69054880
2-[4-(4-ethylphenyl)cyclohexyl]acetic acid
CID 82295361
2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 123545289
2-[4-[4-[5-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 69106878
2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56961238
2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
CID 66615753
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid
CID 119026208
2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 141352799
2-[4-[4-(7-amino-2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
CID 25123454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 162563663) is 2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is C[SiH](C)CCOCn1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)nc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is IXIPAQNBRMBQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3Si/c1-38(2)14-13-37-17-34-26(27(28,29)30)32-25(33-34)22-11-12-23(31-16-22)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-24(35)36/h7-12,16,18-19,38H,3-6,13-15,17H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 546.67 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 162563663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).