3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

C28H28ClF3N4O2 — CID 59485688

IUPAC3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESO=C1N(CCN2CCNCC2)CC(c2cccc(C(F)(F)F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClF3N4O2/c29-22-4-8-24(9-5-22)38-25-10-6-23(7-11-25)36-26(20-2-1-3-21(18-20)28(30,31)32)19-35(27(36)37)17-16-34-14-12-33-13-15-34/h1-11,18,26,33H,12-17,19H2
InChIKeyGQVLKHOKOFNFEF-UHFFFAOYSA-N
MW545.01 g/mol
LogP6.04
Rot. Bonds7

About 3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 59485688) has the molecular formula C28H28ClF3N4O2 and a molecular weight of 545.01 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
PubChem CID59485688
Molecular FormulaC28H28ClF3N4O2
Molecular Weight545.01 g/mol
Exact Mass544.19
IUPAC Name3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESO=C1N(CCN2CCNCC2)CC(c2cccc(C(F)(F)F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClF3N4O2/c29-22-4-8-24(9-5-22)38-25-10-6-23(7-11-25)36-26(20-2-1-3-21(18-20)28(30,31)32)19-35(27(36)37)17-16-34-14-12-33-13-15-34/h1-11,18,26,33H,12-17,19H2
InChIKeyGQVLKHOKOFNFEF-UHFFFAOYSA-N
XLogP6.04
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 59485688) is 3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The canonical SMILES for 3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is O=C1N(CCN2CCNCC2)CC(c2cccc(C(F)(F)F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The InChIKey is GQVLKHOKOFNFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N4O2/c29-22-4-8-24(9-5-22)38-25-10-6-23(7-11-25)36-26(20-2-1-3-21(18-20)28(30,31)32)19-35(27(36)37)17-16-34-14-12-33-13-15-34/h1-11,18,26,33H,12-17,19H2.
What are the key properties of 3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 545.01 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)phenyl]-1-(2-piperazin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 59485688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).