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

C22H21F4N3O2 — CID 3078366

IUPAC4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)c(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C22H21F4N3O2/c23-17-6-4-15(5-7-17)20-19(31-21(30)27-20)8-9-28-10-12-29(13-11-28)18-3-1-2-16(14-18)22(24,25)26/h1-7,14H,8-13H2,(H,27,30)
InChIKeyAFYJBMPSMJLSLL-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.16
Rot. Bonds5

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

4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one (PubChem CID 3078366) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one
PubChem CID3078366
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)c(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C22H21F4N3O2/c23-17-6-4-15(5-7-17)20-19(31-21(30)27-20)8-9-28-10-12-29(13-11-28)18-3-1-2-16(14-18)22(24,25)26/h1-7,14H,8-13H2,(H,27,30)
InChIKeyAFYJBMPSMJLSLL-UHFFFAOYSA-N
XLogP4.16
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.16
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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one?
The IUPAC name of 4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one (CID 3078366) is 4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one is O=c1[nH]c(-c2ccc(F)cc2)c(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1.
What is the InChIKey of 4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one?
The InChIKey is AFYJBMPSMJLSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c23-17-6-4-15(5-7-17)20-19(31-21(30)27-20)8-9-28-10-12-29(13-11-28)18-3-1-2-16(14-18)22(24,25)26/h1-7,14H,8-13H2,(H,27,30).
What are the key properties of 4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one?
4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one has a molecular weight of 435.42 g/mol, XLogP of 4.16, 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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 3078366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).