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

C20H23F4N3O2 — CID 59322420

IUPACtert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(F)c(C(F)(F)F)c3)[nH]2)CC1
InChIInChI=1S/C20H23F4N3O2/c1-19(2,3)29-18(28)27-8-6-12(7-9-27)17-25-11-16(26-17)13-4-5-15(21)14(10-13)20(22,23)24/h4-5,10-12H,6-9H2,1-3H3,(H,25,26)
InChIKeyDLLYEBNXXOZNAR-UHFFFAOYSA-N
MW413.42 g/mol
LogP5.35
Rot. Bonds2

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

tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 59322420) has the molecular formula C20H23F4N3O2 and a molecular weight of 413.42 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID59322420
Molecular FormulaC20H23F4N3O2
Molecular Weight413.42 g/mol
Exact Mass413.17
IUPAC Nametert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(F)c(C(F)(F)F)c3)[nH]2)CC1
InChIInChI=1S/C20H23F4N3O2/c1-19(2,3)29-18(28)27-8-6-12(7-9-27)17-25-11-16(26-17)13-4-5-15(21)14(10-13)20(22,23)24/h4-5,10-12H,6-9H2,1-3H3,(H,25,26)
InChIKeyDLLYEBNXXOZNAR-UHFFFAOYSA-N
XLogP5.35
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 59322420) is tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(F)c(C(F)(F)F)c3)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is DLLYEBNXXOZNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O2/c1-19(2,3)29-18(28)27-8-6-12(7-9-27)17-25-11-16(26-17)13-4-5-15(21)14(10-13)20(22,23)24/h4-5,10-12H,6-9H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 413.42 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59322420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).