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

C20H31F3N4O2 — CID 67954292

IUPACtert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(F)(F)F)cn2CCN2CCCC2)CC1
InChIInChI=1S/C20H31F3N4O2/c1-19(2,3)29-18(28)26-10-6-15(7-11-26)17-24-16(20(21,22)23)14-27(17)13-12-25-8-4-5-9-25/h14-15H,4-13H2,1-3H3
InChIKeyQKXHJWNHNIPHCF-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.11
Rot. Bonds4

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

tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67954292) 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)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67954292
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Nametert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(F)(F)F)cn2CCN2CCCC2)CC1
InChIInChI=1S/C20H31F3N4O2/c1-19(2,3)29-18(28)26-10-6-15(7-11-26)17-24-16(20(21,22)23)14-27(17)13-12-25-8-4-5-9-25/h14-15H,4-13H2,1-3H3
InChIKeyQKXHJWNHNIPHCF-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-methyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67434961
3-[[1-(cyclopropylmethyl)-5-methylimidazol-2-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 110198070
1-[2-[4-[2-(2,5-Dimethylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 132437973
tert-butyl 4-[3-(difluoromethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
CID 23084025
Tert-butyl 4-[5-(fluoromethyl)-3-oxo-1H-imidazo[1,5-c]imidazol-2(3H)-yl]piperidine-1-carboxylate
CID 23084127
Imidazo[1,5-a]pyrazine-7(8h)-carboxylic acid,5,6-dihydro-3-(trifluoromethyl)-,1,1-dimethylethyl ester
CID 57518450
7-(tert-Butoxycarbonyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 58417754
4-[1-(2-Pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid
CID 67112032
tert-butyl 4-(4-(trifluoromethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112037
tert-butyl 4-(1-(2-(pyrrolidin-1-yl)ethyl)-4-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112062
tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 67113145
tert-Butyl 4-(4-(trifluoromethyl)-1-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate succinate
CID 67954408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate (CID 67954292) is tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(C(F)(F)F)cn2CCN2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is QKXHJWNHNIPHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-19(2,3)29-18(28)26-10-6-15(7-11-26)17-24-16(20(21,22)23)14-27(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)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(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)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67954292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).