4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride

C22H25ClFN3O2 — CID 3078360

IUPAC4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride
SMILESCc1ccccc1N1CCN(CCc2oc(=O)[nH]c2-c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C22H24FN3O2.ClH/c1-16-4-2-3-5-19(16)26-14-12-25(13-15-26)11-10-20-21(24-22(27)28-20)17-6-8-18(23)9-7-17;/h2-9H,10-15H2,1H3,(H,24,27);1H
InChIKeyZCGRHIXJRYXVOY-UHFFFAOYSA-N
MW417.91 g/mol
LogP3.87
Rot. Bonds5

About 4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride

4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride (PubChem CID 3078360) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride
PubChem CID3078360
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride
SMILESCc1ccccc1N1CCN(CCc2oc(=O)[nH]c2-c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C22H24FN3O2.ClH/c1-16-4-2-3-5-19(16)26-14-12-25(13-15-26)11-10-20-21(24-22(27)28-20)17-6-8-18(23)9-7-17;/h2-9H,10-15H2,1H3,(H,24,27);1H
InChIKeyZCGRHIXJRYXVOY-UHFFFAOYSA-N
XLogP3.87
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride?
The IUPAC name of 4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride (CID 3078360) is 4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride?
The canonical SMILES for 4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride is Cc1ccccc1N1CCN(CCc2oc(=O)[nH]c2-c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride?
The InChIKey is ZCGRHIXJRYXVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2.ClH/c1-16-4-2-3-5-19(16)26-14-12-25(13-15-26)11-10-20-21(24-22(27)28-20)17-6-8-18(23)9-7-17;/h2-9H,10-15H2,1H3,(H,24,27);1H.
What are the key properties of 4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride?
4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride has a molecular weight of 417.91 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one;hydrochloride is sourced from PubChem (CID 3078360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).