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

C21H21ClFN3O2 — CID 3078369

IUPAC5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)c(CCN2CCN(c3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C21H21ClFN3O2/c22-16-3-7-18(8-4-16)26-13-11-25(12-14-26)10-9-19-20(24-21(27)28-19)15-1-5-17(23)6-2-15/h1-8H,9-14H2,(H,24,27)
InChIKeyXXHVUJBZPHPLAI-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.79
Rot. Bonds5

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

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one (PubChem CID 3078369) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one
PubChem CID3078369
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)c(CCN2CCN(c3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C21H21ClFN3O2/c22-16-3-7-18(8-4-16)26-13-11-25(12-14-26)10-9-19-20(24-21(27)28-19)15-1-5-17(23)6-2-15/h1-8H,9-14H2,(H,24,27)
InChIKeyXXHVUJBZPHPLAI-UHFFFAOYSA-N
XLogP3.79
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one?
The IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one (CID 3078369) is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one is O=c1[nH]c(-c2ccc(F)cc2)c(CCN2CCN(c3ccc(Cl)cc3)CC2)o1.
What is the InChIKey of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one?
The InChIKey is XXHVUJBZPHPLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c22-16-3-7-18(8-4-16)26-13-11-25(12-14-26)10-9-19-20(24-21(27)28-19)15-1-5-17(23)6-2-15/h1-8H,9-14H2,(H,24,27).
What are the key properties of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one?
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one has a molecular weight of 401.87 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one is sourced from PubChem (CID 3078369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).