1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one

C22H22F3N3O2S — CID 146648656

IUPAC1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one
SMILESCc1ccc(N2C(=O)C(N3CCN(c4ccc(OC(F)(F)F)cc4)CC3)CC2=S)cc1
InChIInChI=1S/C22H22F3N3O2S/c1-15-2-4-17(5-3-15)28-20(31)14-19(21(28)29)27-12-10-26(11-13-27)16-6-8-18(9-7-16)30-22(23,24)25/h2-9,19H,10-14H2,1H3
InChIKeyXBTUWNTYFHEBJC-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.15
Rot. Bonds4

About 1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one

1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one (PubChem CID 146648656) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one
PubChem CID146648656
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one
SMILESCc1ccc(N2C(=O)C(N3CCN(c4ccc(OC(F)(F)F)cc4)CC3)CC2=S)cc1
InChIInChI=1S/C22H22F3N3O2S/c1-15-2-4-17(5-3-15)28-20(31)14-19(21(28)29)27-12-10-26(11-13-27)16-6-8-18(9-7-16)30-22(23,24)25/h2-9,19H,10-14H2,1H3
InChIKeyXBTUWNTYFHEBJC-UHFFFAOYSA-N
XLogP4.15
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 98263453
1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 155274276
(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1300263
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 4526321
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1022289
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2896881
(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 92752870
3-(4-methylphenyl)-4-morpholin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110571547
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099
1-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2832607
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one (CID 146648656) is 1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one is Cc1ccc(N2C(=O)C(N3CCN(c4ccc(OC(F)(F)F)cc4)CC3)CC2=S)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is XBTUWNTYFHEBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-15-2-4-17(5-3-15)28-20(31)14-19(21(28)29)27-12-10-26(11-13-27)16-6-8-18(9-7-16)30-22(23,24)25/h2-9,19H,10-14H2,1H3.
What are the key properties of 1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one?
1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 449.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 146648656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).