tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate

C18H25F3N6O2 — CID 133397141

IUPACtert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
SMILESCC1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F3N6O2/c1-11-6-5-7-26(12(11)9-22-16(28)29-17(2,3)4)14-8-13(18(19,20)21)25-15-23-10-24-27(14)15/h8,10-12H,5-7,9H2,1-4H3,(H,22,28)
InChIKeyNBQIINWYMQSFMX-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate (PubChem CID 133397141) has the molecular formula C18H25F3N6O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
PubChem CID133397141
Molecular FormulaC18H25F3N6O2
Molecular Weight414.43 g/mol
Exact Mass414.20
IUPAC Nametert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
SMILESCC1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F3N6O2/c1-11-6-5-7-26(12(11)9-22-16(28)29-17(2,3)4)14-8-13(18(19,20)21)25-15-23-10-24-27(14)15/h8,10-12H,5-7,9H2,1-4H3,(H,22,28)
InChIKeyNBQIINWYMQSFMX-UHFFFAOYSA-N
XLogP3.27
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
CID 133397095
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
CID 133397149
(5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
CID 100900160
tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71632384
tert-butyl N-[[(2R)-1-(3-methylpyrazin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97176839
[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]methanol
CID 56814951
tert-butyl N-[[1-(2-methyl-4-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 133464758
N-(cyclohexylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3227275
tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate
CID 133397117
tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate
CID 133397126
(2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid
CID 120964867
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-methyl-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-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate (CID 133397141) is tert-butyl N-[[3-methyl-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-[[3-methyl-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-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate is CC1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate?
The InChIKey is NBQIINWYMQSFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O2/c1-11-6-5-7-26(12(11)9-22-16(28)29-17(2,3)4)14-8-13(18(19,20)21)25-15-23-10-24-27(14)15/h8,10-12H,5-7,9H2,1-4H3,(H,22,28).
What are the key properties of tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate has a molecular weight of 414.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 133397141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).