N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride

C17H20ClF5N6 — CID 118378258

IUPACN-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride
SMILESCc1ncc(C(F)(F)CNc2ccnc(C(F)(F)F)n2)c(C2CCNCC2)n1.Cl
InChIInChI=1S/C17H19F5N6.ClH/c1-10-25-8-12(14(27-10)11-2-5-23-6-3-11)16(18,19)9-26-13-4-7-24-15(28-13)17(20,21)22;/h4,7-8,11,23H,2-3,5-6,9H2,1H3,(H,24,26,28);1H
InChIKeyZVEXAXXSYGMGII-UHFFFAOYSA-N
MW438.83 g/mol
LogP3.69
Rot. Bonds5

About N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride

N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride (PubChem CID 118378258) has the molecular formula C17H20ClF5N6 and a molecular weight of 438.83 g/mol. Its IUPAC name is N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride
PubChem CID118378258
Molecular FormulaC17H20ClF5N6
Molecular Weight438.83 g/mol
Exact Mass438.14
IUPAC NameN-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride
SMILESCc1ncc(C(F)(F)CNc2ccnc(C(F)(F)F)n2)c(C2CCNCC2)n1.Cl
InChIInChI=1S/C17H19F5N6.ClH/c1-10-25-8-12(14(27-10)11-2-5-23-6-3-11)16(18,19)9-26-13-4-7-24-15(28-13)17(20,21)22;/h4,7-8,11,23H,2-3,5-6,9H2,1H3,(H,24,26,28);1H
InChIKeyZVEXAXXSYGMGII-UHFFFAOYSA-N
XLogP3.69
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride
CID 90099566
2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 90099567
N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
CID 118378086
4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
CID 90101002
2-methyl-5-(2-methylpropyl)-4-piperidin-4-ylpyrimidine
CID 96597490
5-benzyl-2-methyl-4-piperidin-4-ylpyrimidine
CID 118759817
2-methyl-N-piperidin-4-ylpyrimidin-4-amine;dihydrochloride
CID 67373203
N-[2-(3,5-dimethylpyrazolidin-4-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 134080376
5-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one
CID 90100071
1-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 90100798
4-piperidin-4-yloxy-2-(trifluoromethyl)pyrimidine
CID 169314957
N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 72918277

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride (CID 118378258) is N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride is Cc1ncc(C(F)(F)CNc2ccnc(C(F)(F)F)n2)c(C2CCNCC2)n1.Cl.
What is the InChIKey of N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride?
The InChIKey is ZVEXAXXSYGMGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N6.ClH/c1-10-25-8-12(14(27-10)11-2-5-23-6-3-11)16(18,19)9-26-13-4-7-24-15(28-13)17(20,21)22;/h4,7-8,11,23H,2-3,5-6,9H2,1H3,(H,24,26,28);1H.
What are the key properties of N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride?
N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride has a molecular weight of 438.83 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 118378258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).