tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate

C20H31F3N4O2 — CID 67955124

IUPACtert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)n2CCN2CCCC2)CC1
InChIInChI=1S/C20H31F3N4O2/c1-19(2,3)29-18(28)26-10-6-15(7-11-26)17-24-14-16(20(21,22)23)27(17)13-12-25-8-4-5-9-25/h14-15H,4-13H2,1-3H3
InChIKeyJSERIZVZPOEJGK-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67955124) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67955124
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Nametert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)n2CCN2CCCC2)CC1
InChIInChI=1S/C20H31F3N4O2/c1-19(2,3)29-18(28)26-10-6-15(7-11-26)17-24-14-16(20(21,22)23)27(17)13-12-25-8-4-5-9-25/h14-15H,4-13H2,1-3H3
InChIKeyJSERIZVZPOEJGK-UHFFFAOYSA-N
XLogP4.11
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 67112018
tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate
CID 89442949
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 166078752
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 4-(4-methoxy-1-methylimidazol-2-yl)piperidine-1-carboxylate
CID 68570559
tert-butyl 4-(2-oxo-1H-pyrimidin-5-yl)piperidine-1-carboxylate
CID 164662482
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate (CID 67955124) is tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)n2CCN2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JSERIZVZPOEJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-19(2,3)29-18(28)26-10-6-15(7-11-26)17-24-14-16(20(21,22)23)27(17)13-12-25-8-4-5-9-25/h14-15H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 416.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67955124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).