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

C14H18ClF2N5O2 — CID 118741928

IUPAC1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone;hydrochloride
SMILESCOCC(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1.Cl
InChIInChI=1S/C14H17F2N5O2.ClH/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;1H
InChIKeyQZVFKAQIWOVARH-UHFFFAOYSA-N
MW361.78 g/mol
LogP1.84
Rot. Bonds4

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

1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone;hydrochloride (PubChem CID 118741928) has the molecular formula C14H18ClF2N5O2 and a molecular weight of 361.78 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;hydrochloride.

Molecular Properties

Compound Name1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone;hydrochloride
PubChem CID118741928
Molecular FormulaC14H18ClF2N5O2
Molecular Weight361.78 g/mol
Exact Mass361.11
IUPAC Name1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone;hydrochloride
SMILESCOCC(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1.Cl
InChIInChI=1S/C14H17F2N5O2.ClH/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;1H
InChIKeyQZVFKAQIWOVARH-UHFFFAOYSA-N
XLogP1.84
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 51.84
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;hydrochloride?
The IUPAC name of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone;hydrochloride (CID 118741928) is 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone;hydrochloride.
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;hydrochloride?
The canonical SMILES for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone;hydrochloride is COCC(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1.Cl.
What is the InChIKey of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone;hydrochloride?
The InChIKey is QZVFKAQIWOVARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O2.ClH/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;1H.
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;hydrochloride?
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone;hydrochloride has a molecular weight of 361.78 g/mol, XLogP of 1.84, 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;hydrochloride is sourced from PubChem (CID 118741928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).