tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C15H21F3N4O2 — CID 68781393

IUPACtert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O2/c1-14(2,3)24-13(23)22-8-5-10(6-9-22)20-12-19-7-4-11(21-12)15(16,17)18/h4,7,10H,5-6,8-9H2,1-3H3,(H,19,20,21)
InChIKeyACTXOYFFLNQHQJ-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 68781393) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID68781393
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Nametert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O2/c1-14(2,3)24-13(23)22-8-5-10(6-9-22)20-12-19-7-4-11(21-12)15(16,17)18/h4,7,10H,5-6,8-9H2,1-3H3,(H,19,20,21)
InChIKeyACTXOYFFLNQHQJ-UHFFFAOYSA-N
XLogP3.31
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 68781393) is tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ACTXOYFFLNQHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-14(2,3)24-13(23)22-8-5-10(6-9-22)20-12-19-7-4-11(21-12)15(16,17)18/h4,7,10H,5-6,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68781393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).