tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate

C22H35F3N4O2 — CID 67112062

IUPACtert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(CCC(F)(F)F)cn2CCN2CCCC2)CC1
InChIInChI=1S/C22H35F3N4O2/c1-21(2,3)31-20(30)28-12-7-17(8-13-28)19-26-18(6-9-22(23,24)25)16-29(19)15-14-27-10-4-5-11-27/h16-17H,4-15H2,1-3H3
InChIKeyLXZPQDJRYRKCCL-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67112062) has the molecular formula C22H35F3N4O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67112062
Molecular FormulaC22H35F3N4O2
Molecular Weight444.54 g/mol
Exact Mass444.27
IUPAC Nametert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(CCC(F)(F)F)cn2CCN2CCCC2)CC1
InChIInChI=1S/C22H35F3N4O2/c1-21(2,3)31-20(30)28-12-7-17(8-13-28)19-26-18(6-9-22(23,24)25)16-29(19)15-14-27-10-4-5-11-27/h16-17H,4-15H2,1-3H3
InChIKeyLXZPQDJRYRKCCL-UHFFFAOYSA-N
XLogP4.59
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate (CID 67112062) is tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(CCC(F)(F)F)cn2CCN2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is LXZPQDJRYRKCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N4O2/c1-21(2,3)31-20(30)28-12-7-17(8-13-28)19-26-18(6-9-22(23,24)25)16-29(19)15-14-27-10-4-5-11-27/h16-17H,4-15H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 4.59, 6 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)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67112062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).