2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one

C16H20F3N5O — CID 110214088

IUPAC2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C16H20F3N5O/c1-15(2,3)13(25)23-8-4-5-10(9-23)11-6-7-20-14-21-12(16(17,18)19)22-24(11)14/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyMERZREIDQPNVMW-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.90
Rot. Bonds1

About 2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one (PubChem CID 110214088) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
PubChem CID110214088
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C16H20F3N5O/c1-15(2,3)13(25)23-8-4-5-10(9-23)11-6-7-20-14-21-12(16(17,18)19)22-24(11)14/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyMERZREIDQPNVMW-UHFFFAOYSA-N
XLogP2.90
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one (CID 110214088) is 2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1.
What is the InChIKey of 2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
The InChIKey is MERZREIDQPNVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-15(2,3)13(25)23-8-4-5-10(9-23)11-6-7-20-14-21-12(16(17,18)19)22-24(11)14/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one has a molecular weight of 355.36 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110214088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).