tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C16H23F3N4O2 — CID 133496079

IUPACtert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H23F3N4O2/c1-10-6-8-23(14(24)25-15(2,3)4)9-11(10)21-13-20-7-5-12(22-13)16(17,18)19/h5,7,10-11H,6,8-9H2,1-4H3,(H,20,21,22)
InChIKeyMXONVDPMZOYNRM-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 133496079) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID133496079
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Nametert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H23F3N4O2/c1-10-6-8-23(14(24)25-15(2,3)4)9-11(10)21-13-20-7-5-12(22-13)16(17,18)19/h5,7,10-11H,6,8-9H2,1-4H3,(H,20,21,22)
InChIKeyMXONVDPMZOYNRM-UHFFFAOYSA-N
XLogP3.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
CID 60507645
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate
CID 133385767
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
N-(2,3-dimethylcyclopentyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 64923601
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 89480837
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 18187575
tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 151604611
tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468905
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 115616833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 133496079) is tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)CC1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is MXONVDPMZOYNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-10-6-8-23(14(24)25-15(2,3)4)9-11(10)21-13-20-7-5-12(22-13)16(17,18)19/h5,7,10-11H,6,8-9H2,1-4H3,(H,20,21,22).
What are the key properties of tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 133496079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).