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

C18H22F3N3O2 — CID 18187575

IUPACtert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#Cc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)24-11-8-13(9-12-24)5-4-6-15-22-10-7-14(23-15)18(19,20)21/h7,10,13H,5,8-9,11-12H2,1-3H3
InChIKeyYCFGTTZOSCCLKP-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.88
Rot. Bonds1

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

tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 18187575) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
PubChem CID18187575
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Nametert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#Cc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)24-11-8-13(9-12-24)5-4-6-15-22-10-7-14(23-15)18(19,20)21/h7,10,13H,5,8-9,11-12H2,1-3H3
InChIKeyYCFGTTZOSCCLKP-UHFFFAOYSA-N
XLogP3.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
CID 60507645
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane
CID 158628843
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 4-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperidine-1-carboxylate
CID 67271625
tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate
CID 141426253
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 18187575) is tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#Cc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The InChIKey is YCFGTTZOSCCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)24-11-8-13(9-12-24)5-4-6-15-22-10-7-14(23-15)18(19,20)21/h7,10,13H,5,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 18187575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).