[4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone

C23H23F2N3O3 — CID 26396934

IUPAC[4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4F)oc3C)CC2)cc1
InChIInChI=1S/C23H23F2N3O3/c1-15-21(26-22(31-15)19-8-5-17(24)13-20(19)25)14-27-9-11-28(12-10-27)23(29)16-3-6-18(30-2)7-4-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyNKCFQLLSHWPGMW-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.89
Rot. Bonds5

About [4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 26396934) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is [4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID26396934
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name[4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4F)oc3C)CC2)cc1
InChIInChI=1S/C23H23F2N3O3/c1-15-21(26-22(31-15)19-8-5-17(24)13-20(19)25)14-27-9-11-28(12-10-27)23(29)16-3-6-18(30-2)7-4-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyNKCFQLLSHWPGMW-UHFFFAOYSA-N
XLogP3.89
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 25453062
(4-methoxyphenyl)-[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methanone
CID 50762202
(4-ethoxyphenyl)-[4-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methanone
CID 50762222
[1-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42305853
4-[(4,4-difluoropiperidin-1-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 56870077
(3,5-dimethoxyphenyl)-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55598801
1-[4-[4-[[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 42516733
1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine
CID 56743698
(3-methoxyphenyl)-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 35230871
ethyl 1-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxylate
CID 45195176
2-[(3S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-yl]propan-2-ol
CID 95561078
(3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 56869789

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 26396934) is [4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4F)oc3C)CC2)cc1.
What is the InChIKey of [4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is NKCFQLLSHWPGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-15-21(26-22(31-15)19-8-5-17(24)13-20(19)25)14-27-9-11-28(12-10-27)23(29)16-3-6-18(30-2)7-4-16/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 427.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 26396934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).