(5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

C23H26ClF3N4O3S — CID 69044492

IUPAC(5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESCS(=O)(=O)N1CCN(C(CN2C(=O)NC[C@@H]2c2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClF3N4O3S/c1-35(33,34)30-11-9-29(10-12-30)21(16-5-7-19(24)8-6-16)15-31-20(14-28-22(31)32)17-3-2-4-18(13-17)23(25,26)27/h2-8,13,20-21H,9-12,14-15H2,1H3,(H,28,32)/t20-,21?/m1/s1
InChIKeyYRWSUOQVIYQRST-VQCQRNETSA-N
MW531.00 g/mol
LogP3.74
Rot. Bonds6

About (5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

(5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 69044492) has the molecular formula C23H26ClF3N4O3S and a molecular weight of 531.00 g/mol. Its IUPAC name is (5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
PubChem CID69044492
Molecular FormulaC23H26ClF3N4O3S
Molecular Weight531.00 g/mol
Exact Mass530.14
IUPAC Name(5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESCS(=O)(=O)N1CCN(C(CN2C(=O)NC[C@@H]2c2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClF3N4O3S/c1-35(33,34)30-11-9-29(10-12-30)21(16-5-7-19(24)8-6-16)15-31-20(14-28-22(31)32)17-3-2-4-18(13-17)23(25,26)27/h2-8,13,20-21H,9-12,14-15H2,1H3,(H,28,32)/t20-,21?/m1/s1
InChIKeyYRWSUOQVIYQRST-VQCQRNETSA-N
XLogP3.74
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.00
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The IUPAC name of (5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 69044492) is (5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for (5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The canonical SMILES for (5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is CS(=O)(=O)N1CCN(C(CN2C(=O)NC[C@@H]2c2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The InChIKey is YRWSUOQVIYQRST-VQCQRNETSA-N. The full InChI is InChI=1S/C23H26ClF3N4O3S/c1-35(33,34)30-11-9-29(10-12-30)21(16-5-7-19(24)8-6-16)15-31-20(14-28-22(31)32)17-3-2-4-18(13-17)23(25,26)27/h2-8,13,20-21H,9-12,14-15H2,1H3,(H,28,32)/t20-,21?/m1/s1.
What are the key properties of (5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
(5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 531.00 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(4-chlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 69044492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).