[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C22H24FN3O4 — CID 17095924

IUPAC[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C2=NOC(C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1OC
InChIInChI=1S/C22H24FN3O4/c1-28-19-8-3-15(13-20(19)29-2)18-14-21(30-24-18)22(27)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13,21H,9-12,14H2,1-2H3
InChIKeyQTTVZFVXHQWVGR-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.68
Rot. Bonds5

About [3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 17095924) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID17095924
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C2=NOC(C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1OC
InChIInChI=1S/C22H24FN3O4/c1-28-19-8-3-15(13-20(19)29-2)18-14-21(30-24-18)22(27)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13,21H,9-12,14H2,1-2H3
InChIKeyQTTVZFVXHQWVGR-UHFFFAOYSA-N
XLogP2.68
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 171133345
(5S)-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503706
3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 65096147
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19493432
[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 55780882
[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 40638458
[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 40638457
(4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 28855257
[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46257569
[1-[4-(3,4-dimethoxyphenyl)phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 70424100
[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
CID 92734591
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 43904564

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 17095924) is [3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is COc1ccc(C2=NOC(C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is QTTVZFVXHQWVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-28-19-8-3-15(13-20(19)29-2)18-14-21(30-24-18)22(27)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13,21H,9-12,14H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 413.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17095924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).