2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone

C24H25FN4O2 — CID 45169691

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)n1
InChIInChI=1S/C24H25FN4O2/c1-16-26-17(2)29(27-16)15-23(30)28-12-6-9-20(14-28)24(31)19-10-11-21(22(25)13-19)18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3
InChIKeyRFJQUTONJZTSKC-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.82
Rot. Bonds5

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone (PubChem CID 45169691) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone
PubChem CID45169691
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)n1
InChIInChI=1S/C24H25FN4O2/c1-16-26-17(2)29(27-16)15-23(30)28-12-6-9-20(14-28)24(31)19-10-11-21(22(25)13-19)18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3
InChIKeyRFJQUTONJZTSKC-UHFFFAOYSA-N
XLogP3.82
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3S)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxoethyl]urea
CID 95709449
ethyl 2-[[(3S)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]amino]acetate
CID 26406608
(3R)-3-(3-fluoro-4-phenylbenzoyl)-N-propylpiperidine-1-carboxamide
CID 26393022
N-(2,6-dimethylphenyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
CID 45241693
(3-fluoro-4-phenylphenyl)-[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl]methanone
CID 45252549
[(3S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
CID 25283984
(3-fluoro-4-phenylphenyl)-[(3S)-1-(7-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]methanone
CID 42595705
(3-fluoro-4-phenylphenyl)-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 25490028
1-[4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 45206143
cyclopentyl-(3-fluoro-4-phenylphenyl)methanone
CID 146006711
(3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 45248514
6-chloro-2-[2-oxo-2-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 42567357

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone (CID 45169691) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone is Cc1nc(C)n(CC(=O)N2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone?
The InChIKey is RFJQUTONJZTSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-16-26-17(2)29(27-16)15-23(30)28-12-6-9-20(14-28)24(31)19-10-11-21(22(25)13-19)18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone has a molecular weight of 420.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 45169691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).