[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C20H18ClFN4O3 — CID 25369632

IUPAC[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H18ClFN4O3/c21-17-11-14(22)1-2-19(17)28-13-16-12-18(24-29-16)20(27)26-9-7-25(8-10-26)15-3-5-23-6-4-15/h1-6,11-12H,7-10,13H2
InChIKeyVZZQSTNNLAEKGJ-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.40
Rot. Bonds5

About [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 25369632) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID25369632
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Name[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H18ClFN4O3/c21-17-11-14(22)1-2-19(17)28-13-16-12-18(24-29-16)20(27)26-9-7-25(8-10-26)15-3-5-23-6-4-15/h1-6,11-12H,7-10,13H2
InChIKeyVZZQSTNNLAEKGJ-UHFFFAOYSA-N
XLogP3.40
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 46738434
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-3-(methoxymethyl)piperidin-1-yl]methanone
CID 26315353
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone
CID 51600569
[4-(4-chlorophenyl)piperazin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 71995038
(5-fluoro-2-methoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38029328
[4-(2-chlorophenyl)piperazin-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 42147594
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methanone
CID 45170984
5-[(2-chloro-4-fluorophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 134010105
2-(2-chlorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254024
[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone
CID 26320748
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 25369632) is [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is VZZQSTNNLAEKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c21-17-11-14(22)1-2-19(17)28-13-16-12-18(24-29-16)20(27)26-9-7-25(8-10-26)15-3-5-23-6-4-15/h1-6,11-12H,7-10,13H2.
What are the key properties of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 416.84 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 25369632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).