tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate

C17H23F3N4O3 — CID 167987681

IUPACtert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate
SMILESCc1ccnc(N2CCCC(NC(=O)C(F)(F)F)C2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H23F3N4O3/c1-10-7-8-21-15(22-10)24-9-5-6-11(23-14(26)17(18,19)20)12(24)13(25)27-16(2,3)4/h7-8,11-12H,5-6,9H2,1-4H3,(H,23,26)
InChIKeyRHEAHILGNCWYBA-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate

tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate (PubChem CID 167987681) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate
PubChem CID167987681
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Nametert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate
SMILESCc1ccnc(N2CCCC(NC(=O)C(F)(F)F)C2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H23F3N4O3/c1-10-7-8-21-15(22-10)24-9-5-6-11(23-14(26)17(18,19)20)12(24)13(25)27-16(2,3)4/h7-8,11-12H,5-6,9H2,1-4H3,(H,23,26)
InChIKeyRHEAHILGNCWYBA-UHFFFAOYSA-N
XLogP2.14
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate?
The IUPAC name of tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate (CID 167987681) is tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate is Cc1ccnc(N2CCCC(NC(=O)C(F)(F)F)C2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate?
The InChIKey is RHEAHILGNCWYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-10-7-8-21-15(22-10)24-9-5-6-11(23-14(26)17(18,19)20)12(24)13(25)27-16(2,3)4/h7-8,11-12H,5-6,9H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate?
tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate has a molecular weight of 388.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate is sourced from PubChem (CID 167987681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).