1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

C24H28ClF3N4O3S — CID 69043150

IUPAC1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESCS(=O)(=O)N1CCN([C@@H](CCN2CC(c3cccc(C(F)(F)F)c3)NC2=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClF3N4O3S/c1-36(34,35)32-13-11-30(12-14-32)22(17-5-7-20(25)8-6-17)9-10-31-16-21(29-23(31)33)18-3-2-4-19(15-18)24(26,27)28/h2-8,15,21-22H,9-14,16H2,1H3,(H,29,33)/t21?,22-/m0/s1
InChIKeyIHWFZUQKLALIMO-KEKNWZKVSA-N
MW545.03 g/mol
LogP4.13
Rot. Bonds7

About 1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 69043150) has the molecular formula C24H28ClF3N4O3S and a molecular weight of 545.03 g/mol. Its IUPAC name is 1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
PubChem CID69043150
Molecular FormulaC24H28ClF3N4O3S
Molecular Weight545.03 g/mol
Exact Mass544.15
IUPAC Name1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESCS(=O)(=O)N1CCN([C@@H](CCN2CC(c3cccc(C(F)(F)F)c3)NC2=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClF3N4O3S/c1-36(34,35)32-13-11-30(12-14-32)22(17-5-7-20(25)8-6-17)9-10-31-16-21(29-23(31)33)18-3-2-4-19(15-18)24(26,27)28/h2-8,15,21-22H,9-14,16H2,1H3,(H,29,33)/t21?,22-/m0/s1
InChIKeyIHWFZUQKLALIMO-KEKNWZKVSA-N
XLogP4.13
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.03
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The IUPAC name of 1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 69043150) is 1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is CS(=O)(=O)N1CCN([C@@H](CCN2CC(c3cccc(C(F)(F)F)c3)NC2=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The InChIKey is IHWFZUQKLALIMO-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H28ClF3N4O3S/c1-36(34,35)32-13-11-30(12-14-32)22(17-5-7-20(25)8-6-17)9-10-31-16-21(29-23(31)33)18-3-2-4-19(15-18)24(26,27)28/h2-8,15,21-22H,9-14,16H2,1H3,(H,29,33)/t21?,22-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 545.03 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 69043150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).