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

C14H20F3N3O2 — CID 67112037

IUPACtert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)20-6-4-9(5-7-20)11-18-8-10(19-11)14(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyNPRGUNRKTVHJKC-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.54
Rot. Bonds1

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

tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67112037) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67112037
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)20-6-4-9(5-7-20)11-18-8-10(19-11)14(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyNPRGUNRKTVHJKC-UHFFFAOYSA-N
XLogP3.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 134789102
tert-butyl 3-(5-propan-2-yl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 134789944
tert-Butyl 4-(4-methyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67434961
tert-butyl 4-(4-ethyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 117867392
tert-butyl 4-(4-isopropyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 117867557
tert-Butyl 4-(1H-imidazol-4-yl)piperidine-1-carboxylate
CID 15233293
2-(diethylamino)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 71990140
N,N-dimethyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide
CID 72120340
N-[(1-ethylpiperidin-4-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
CID 77086075
4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one
CID 86791067
ethyl 4-[[(1S)-1-(5-methyl-1H-imidazol-2-yl)propyl]amino]piperidine-1-carboxylate
CID 125518090
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 67112037) is tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is NPRGUNRKTVHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)20-6-4-9(5-7-20)11-18-8-10(19-11)14(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67112037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).