2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone

C22H28FN5O2 — CID 110252818

IUPAC2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone
SMILESO=C(Cn1cncn1)N1CCC(C2CCCCN2C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C22H28FN5O2/c23-19-6-2-1-5-18(19)13-21(29)28-10-4-3-7-20(28)17-8-11-26(12-9-17)22(30)14-27-16-24-15-25-27/h1-2,5-6,15-17,20H,3-4,7-14H2
InChIKeyPJEKXLMKSDBAAX-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.28
Rot. Bonds5

About 2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone

2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 110252818) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone
PubChem CID110252818
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone
SMILESO=C(Cn1cncn1)N1CCC(C2CCCCN2C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C22H28FN5O2/c23-19-6-2-1-5-18(19)13-21(29)28-10-4-3-7-20(28)17-8-11-26(12-9-17)22(30)14-27-16-24-15-25-27/h1-2,5-6,15-17,20H,3-4,7-14H2
InChIKeyPJEKXLMKSDBAAX-UHFFFAOYSA-N
XLogP2.28
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 129453393
1-[(2S)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 92632425
1-[2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110252795
1-[2-[(2S)-2-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
CID 124974621
2-(2-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 127119816
1-[(2R)-2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 129325100
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110797870
2-(2-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]ethanone
CID 173160749
1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 25455462
1-(2-cyclopentylpyrrolidin-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78916994
1-(4-cyclohexylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
CID 113073065

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone (CID 110252818) is 2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone is O=C(Cn1cncn1)N1CCC(C2CCCCN2C(=O)Cc2ccccc2F)CC1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is PJEKXLMKSDBAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c23-19-6-2-1-5-18(19)13-21(29)28-10-4-3-7-20(28)17-8-11-26(12-9-17)22(30)14-27-16-24-15-25-27/h1-2,5-6,15-17,20H,3-4,7-14H2.
What are the key properties of 2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone?
2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 413.50 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110252818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).