tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate

C17H23F3N6O2 — CID 133397095

IUPACtert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1c1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C17H23F3N6O2/c1-16(2,3)28-15(27)21-9-11-6-4-5-7-25(11)13-8-12(17(18,19)20)24-14-22-10-23-26(13)14/h8,10-11H,4-7,9H2,1-3H3,(H,21,27)
InChIKeyUPKXKRGCAQANPC-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate (PubChem CID 133397095) has the molecular formula C17H23F3N6O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
PubChem CID133397095
Molecular FormulaC17H23F3N6O2
Molecular Weight400.41 g/mol
Exact Mass400.18
IUPAC Nametert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1c1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C17H23F3N6O2/c1-16(2,3)28-15(27)21-9-11-6-4-5-7-25(11)13-8-12(17(18,19)20)24-14-22-10-23-26(13)14/h8,10-11H,4-7,9H2,1-3H3,(H,21,27)
InChIKeyUPKXKRGCAQANPC-UHFFFAOYSA-N
XLogP3.03
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
CID 133397141
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174203
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133397090
tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71632384
tert-butyl N-[[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133421724
tert-butyl N-[[1-(2-methyl-4-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 133464758
tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174187
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
tert-butyl N-[[(2S)-1-(3-ethoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97177741
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597
methyl 2-[(2R)-1-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-2-yl]acetate
CID 97059143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate (CID 133397095) is tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCN1c1cc(C(F)(F)F)nc2ncnn12.
What is the InChIKey of tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate?
The InChIKey is UPKXKRGCAQANPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O2/c1-16(2,3)28-15(27)21-9-11-6-4-5-7-25(11)13-8-12(17(18,19)20)24-14-22-10-23-26(13)14/h8,10-11H,4-7,9H2,1-3H3,(H,21,27).
What are the key properties of tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate has a molecular weight of 400.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 133397095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).