tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

C16H24F3N3O2 — CID 67112094

IUPACtert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(CCC(F)(F)F)[nH]2)CC1
InChIInChI=1S/C16H24F3N3O2/c1-15(2,3)24-14(23)22-8-5-11(6-9-22)13-20-10-12(21-13)4-7-16(17,18)19/h10-11H,4-9H2,1-3H3,(H,20,21)
InChIKeyJKLOPKNVQWURKK-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67112094) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67112094
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(CCC(F)(F)F)[nH]2)CC1
InChIInChI=1S/C16H24F3N3O2/c1-15(2,3)24-14(23)22-8-5-11(6-9-22)13-20-10-12(21-13)4-7-16(17,18)19/h10-11H,4-9H2,1-3H3,(H,20,21)
InChIKeyJKLOPKNVQWURKK-UHFFFAOYSA-N
XLogP4.02
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.02
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
1-[4-(1H-imidazol-5-yl)piperidin-1-yl]butan-1-one
CID 136513198
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504
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
4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 67112312
tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 67113145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 67112094) is tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(CCC(F)(F)F)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JKLOPKNVQWURKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-15(2,3)24-14(23)22-8-5-11(6-9-22)13-20-10-12(21-13)4-7-16(17,18)19/h10-11H,4-9H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67112094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).