(4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one

C29H29F3N4O4S — CID 67140734

IUPAC(4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C(=O)N3c3ccccc3)CC2)c1
InChIInChI=1S/C29H29F3N4O4S/c1-20-11-12-21(2)25(17-20)33-13-15-34(16-14-33)27(37)26-19-35(28(38)36(26)23-8-4-3-5-9-23)41(39,40)24-10-6-7-22(18-24)29(30,31)32/h3-12,17-18,26H,13-16,19H2,1-2H3/t26-/m0/s1
InChIKeyREXYIDRCULPSEA-SANMLTNESA-N
MW586.64 g/mol
LogP4.67
Rot. Bonds5

About (4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one

(4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one (PubChem CID 67140734) has the molecular formula C29H29F3N4O4S and a molecular weight of 586.64 g/mol. Its IUPAC name is (4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one
PubChem CID67140734
Molecular FormulaC29H29F3N4O4S
Molecular Weight586.64 g/mol
Exact Mass586.19
IUPAC Name(4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C(=O)N3c3ccccc3)CC2)c1
InChIInChI=1S/C29H29F3N4O4S/c1-20-11-12-21(2)25(17-20)33-13-15-34(16-14-33)27(37)26-19-35(28(38)36(26)23-8-4-3-5-9-23)41(39,40)24-10-6-7-22(18-24)29(30,31)32/h3-12,17-18,26H,13-16,19H2,1-2H3/t26-/m0/s1
InChIKeyREXYIDRCULPSEA-SANMLTNESA-N
XLogP4.67
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one
CID 25030244
1-(benzenesulfonyl)-3-(2,4-difluorophenyl)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]imidazolidin-2-one
CID 67141119
1-(benzenesulfonyl)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-propan-2-ylimidazolidin-2-one
CID 25028147
3-(2-chlorophenyl)-1-(2-chlorophenyl)sulfonyl-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]imidazolidin-2-one
CID 67140925
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
1-(3-methoxyphenyl)sulfonyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-3-phenylimidazolidin-2-one
CID 25027712
3-(2-chlorophenyl)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-propan-2-ylsulfonylimidazolidin-2-one
CID 25027713
[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185336
1-phenyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 46687087
(5R)-1-(4-methylphenyl)sulfonyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 93059294
[1-(benzenesulfonyl)-3-cyclohexylimidazolidin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68719992
[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185064

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one?
The IUPAC name of (4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one (CID 67140734) is (4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one.
What is the SMILES notation for (4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one?
The canonical SMILES for (4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one is Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C(=O)N3c3ccccc3)CC2)c1.
What is the InChIKey of (4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one?
The InChIKey is REXYIDRCULPSEA-SANMLTNESA-N. The full InChI is InChI=1S/C29H29F3N4O4S/c1-20-11-12-21(2)25(17-20)33-13-15-34(16-14-33)27(37)26-19-35(28(38)36(26)23-8-4-3-5-9-23)41(39,40)24-10-6-7-22(18-24)29(30,31)32/h3-12,17-18,26H,13-16,19H2,1-2H3/t26-/m0/s1.
What are the key properties of (4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one?
(4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one has a molecular weight of 586.64 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one is sourced from PubChem (CID 67140734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).