1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone

C14H17F2N5O2 — CID 110235285

IUPAC1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1
InChIInChI=1S/C14H17F2N5O2/c1-23-7-12(22)20-4-2-3-9(6-20)10-5-11(13(15)16)21-14(19-10)17-8-18-21/h5,8-9,13H,2-4,6-7H2,1H3
InChIKeyYFQJUJUPBLKVFW-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.41
Rot. Bonds4

About 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone

1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 110235285) has the molecular formula C14H17F2N5O2 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID110235285
Molecular FormulaC14H17F2N5O2
Molecular Weight325.32 g/mol
Exact Mass325.14
IUPAC Name1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1
InChIInChI=1S/C14H17F2N5O2/c1-23-7-12(22)20-4-2-3-9(6-20)10-5-11(13(15)16)21-14(19-10)17-8-18-21/h5,8-9,13H,2-4,6-7H2,1H3
InChIKeyYFQJUJUPBLKVFW-UHFFFAOYSA-N
XLogP1.41
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone (CID 110235285) is 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1.
What is the InChIKey of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is YFQJUJUPBLKVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O2/c1-23-7-12(22)20-4-2-3-9(6-20)10-5-11(13(15)16)21-14(19-10)17-8-18-21/h5,8-9,13H,2-4,6-7H2,1H3.
What are the key properties of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone?
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 325.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 110235285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).