5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C16H15F6N7 — CID 133450935

IUPAC5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCC(n3ccc(C(F)(F)F)n3)C2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C16H15F6N7/c1-9-7-12(29-14(23-9)24-13(26-29)16(20,21)22)27-5-2-3-10(8-27)28-6-4-11(25-28)15(17,18)19/h4,6-7,10H,2-3,5,8H2,1H3
InChIKeyRTNKGLKQDFUIDF-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.51
Rot. Bonds2

About 5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 133450935) has the molecular formula C16H15F6N7 and a molecular weight of 419.33 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID133450935
Molecular FormulaC16H15F6N7
Molecular Weight419.33 g/mol
Exact Mass419.13
IUPAC Name5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCC(n3ccc(C(F)(F)F)n3)C2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C16H15F6N7/c1-9-7-12(29-14(23-9)24-13(26-29)16(20,21)22)27-5-2-3-10(8-27)28-6-4-11(25-28)15(17,18)19/h4,6-7,10H,2-3,5,8H2,1H3
InChIKeyRTNKGLKQDFUIDF-UHFFFAOYSA-N
XLogP3.51
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 133450935) is 5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCCC(n3ccc(C(F)(F)F)n3)C2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RTNKGLKQDFUIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6N7/c1-9-7-12(29-14(23-9)24-13(26-29)16(20,21)22)27-5-2-3-10(8-27)28-6-4-11(25-28)15(17,18)19/h4,6-7,10H,2-3,5,8H2,1H3.
What are the key properties of 5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 419.33 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 133450935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).