ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate

C22H21F3N2O5S — CID 91663301

IUPACethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc(C(F)(F)F)cn1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C22H21F3N2O5S/c1-3-32-21(29)11-20-26-19(22(23,24)25)12-27(20)17-8-6-14(7-9-17)15-4-5-16(13-28)18(10-15)33(2,30)31/h4-10,12,28H,3,11,13H2,1-2H3
InChIKeyJQTYSYDPWJGZEQ-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.56
Rot. Bonds7

About ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate

ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate (PubChem CID 91663301) has the molecular formula C22H21F3N2O5S and a molecular weight of 482.48 g/mol. Its IUPAC name is ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate
PubChem CID91663301
Molecular FormulaC22H21F3N2O5S
Molecular Weight482.48 g/mol
Exact Mass482.11
IUPAC Nameethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc(C(F)(F)F)cn1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C22H21F3N2O5S/c1-3-32-21(29)11-20-26-19(22(23,24)25)12-27(20)17-8-6-14(7-9-17)15-4-5-16(13-28)18(10-15)33(2,30)31/h4-10,12,28H,3,11,13H2,1-2H3
InChIKeyJQTYSYDPWJGZEQ-UHFFFAOYSA-N
XLogP3.56
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate (CID 91663301) is ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate is CCOC(=O)Cc1nc(C(F)(F)F)cn1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1.
What is the InChIKey of ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate?
The InChIKey is JQTYSYDPWJGZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5S/c1-3-32-21(29)11-20-26-19(22(23,24)25)12-27(20)17-8-6-14(7-9-17)15-4-5-16(13-28)18(10-15)33(2,30)31/h4-10,12,28H,3,11,13H2,1-2H3.
What are the key properties of ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate?
ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate has a molecular weight of 482.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate is sourced from PubChem (CID 91663301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).