2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone

C21H20F2N4O — CID 59363201

IUPAC2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1nnc(-c2cccc(F)c2)c1-c1cccc(F)c1)N1CCCCC1
InChIInChI=1S/C21H20F2N4O/c22-17-8-4-6-15(12-17)20-21(16-7-5-9-18(23)13-16)27(25-24-20)14-19(28)26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2
InChIKeyZBMYMODXOBQOIU-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.90
Rot. Bonds4

About 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone

2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 59363201) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID59363201
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1nnc(-c2cccc(F)c2)c1-c1cccc(F)c1)N1CCCCC1
InChIInChI=1S/C21H20F2N4O/c22-17-8-4-6-15(12-17)20-21(16-7-5-9-18(23)13-16)27(25-24-20)14-19(28)26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2
InChIKeyZBMYMODXOBQOIU-UHFFFAOYSA-N
XLogP3.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetyl-5-phenyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 94942791
2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 91959140
3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 60739345
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-piperidin-1-ylethanone
CID 744261
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
1-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56720943
1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one
CID 86567392
1-(azepan-1-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502254
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642392
[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone
CID 110392413
(3S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 94176937

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone (CID 59363201) is 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone is O=C(Cn1nnc(-c2cccc(F)c2)c1-c1cccc(F)c1)N1CCCCC1.
What is the InChIKey of 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is ZBMYMODXOBQOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-17-8-4-6-15(12-17)20-21(16-7-5-9-18(23)13-16)27(25-24-20)14-19(28)26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2.
What are the key properties of 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone?
2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 382.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 59363201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).