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

C22H25F2N5O3 — CID 110235313

IUPAC1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
SMILESCCC(Oc1ccccc1OC)C(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1
InChIInChI=1S/C22H25F2N5O3/c1-3-17(32-19-9-5-4-8-18(19)31-2)21(30)28-10-6-7-14(12-28)15-11-16(20(23)24)29-22(27-15)25-13-26-29/h4-5,8-9,11,13-14,17,20H,3,6-7,10,12H2,1-2H3
InChIKeyXJEZBSOFDJVJCY-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.63
Rot. Bonds7

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

1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one (PubChem CID 110235313) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
PubChem CID110235313
Molecular FormulaC22H25F2N5O3
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Name1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
SMILESCCC(Oc1ccccc1OC)C(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1
InChIInChI=1S/C22H25F2N5O3/c1-3-17(32-19-9-5-4-8-18(19)31-2)21(30)28-10-6-7-14(12-28)15-11-16(20(23)24)29-22(27-15)25-13-26-29/h4-5,8-9,11,13-14,17,20H,3,6-7,10,12H2,1-2H3
InChIKeyXJEZBSOFDJVJCY-UHFFFAOYSA-N
XLogP3.63
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one with MolForge

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Related Compounds

1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95854952
1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 95854951
7-(difluoromethyl)-5-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92601814
[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 110235252
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 110235317
[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110235256
1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 95854955
1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 46955954
7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92580343
5-[1-(cyclohexylmethyl)piperidin-3-yl]-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110235268
1-[3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110217725
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 28551833

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-(2-methoxyphenoxy)butan-1-one?
The IUPAC name of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one (CID 110235313) is 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one.
What is the SMILES notation for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one?
The canonical SMILES for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one is CCC(Oc1ccccc1OC)C(=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-(2-methoxyphenoxy)butan-1-one?
The InChIKey is XJEZBSOFDJVJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c1-3-17(32-19-9-5-4-8-18(19)31-2)21(30)28-10-6-7-14(12-28)15-11-16(20(23)24)29-22(27-15)25-13-26-29/h4-5,8-9,11,13-14,17,20H,3,6-7,10,12H2,1-2H3.
What are the key properties of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one?
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one has a molecular weight of 445.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-methoxyphenoxy)butan-1-one is sourced from PubChem (CID 110235313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).