tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate

C22H28FN3O5S — CID 71228270

IUPACtert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CC2=NC(c3ccc(S(C)(=O)=O)c(F)c3)=NC2)CC1
InChIInChI=1S/C22H28FN3O5S/c1-22(2,3)31-21(28)26-9-7-14(8-10-26)18(27)12-16-13-24-20(25-16)15-5-6-19(17(23)11-15)32(4,29)30/h5-6,11,14H,7-10,12-13H2,1-4H3
InChIKeyZBQGCBVPCPCIAL-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate (PubChem CID 71228270) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate
PubChem CID71228270
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Nametert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CC2=NC(c3ccc(S(C)(=O)=O)c(F)c3)=NC2)CC1
InChIInChI=1S/C22H28FN3O5S/c1-22(2,3)31-21(28)26-9-7-14(8-10-26)18(27)12-16-13-24-20(25-16)15-5-6-19(17(23)11-15)32(4,29)30/h5-6,11,14H,7-10,12-13H2,1-4H3
InChIKeyZBQGCBVPCPCIAL-UHFFFAOYSA-N
XLogP3.04
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 24862850
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
CID 58270762
tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
CID 69448029
tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022787
tert-butyl 4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carboxylate
CID 58578286
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate
CID 66803464
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate (CID 71228270) is tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)CC2=NC(c3ccc(S(C)(=O)=O)c(F)c3)=NC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate?
The InChIKey is ZBQGCBVPCPCIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-22(2,3)31-21(28)26-9-7-14(8-10-26)18(27)12-16-13-24-20(25-16)15-5-6-19(17(23)11-15)32(4,29)30/h5-6,11,14H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 71228270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).