5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C18H20F3N3O2S — CID 89013519

IUPAC5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESC=C1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1CCC1CCCN1C
InChIInChI=1S/C18H20F3N3O2S/c1-12-16(25)24(14-5-7-15(8-6-14)27-18(19,20)21)17(26)23(12)11-9-13-4-3-10-22(13)2/h5-8,13H,1,3-4,9-11H2,2H3
InChIKeyBOMGGQGAWQZPOK-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.07
Rot. Bonds5

About 5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 89013519) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID89013519
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESC=C1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1CCC1CCCN1C
InChIInChI=1S/C18H20F3N3O2S/c1-12-16(25)24(14-5-7-15(8-6-14)27-18(19,20)21)17(26)23(12)11-9-13-4-3-10-22(13)2/h5-8,13H,1,3-4,9-11H2,2H3
InChIKeyBOMGGQGAWQZPOK-UHFFFAOYSA-N
XLogP4.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine
CID 57037717
3-hydroxy-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 140977118
7-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]indole-2,3-dione
CID 107912779
1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone
CID 107914245
1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine
CID 142009434
6-bromo-1-[2-(1-methylpiperidin-2-yl)ethyl]indole-2,3-dione
CID 107912778
1-methyl-2-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 59939510
2,2,2-trifluoro-1-[1-[2-(1-methylpiperidin-2-yl)ethyl]pyrrol-3-yl]ethanol
CID 107913046
1-[2-(1-methylpiperidin-2-yl)ethyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 107913495
6-fluoro-4-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]-1,4-benzoxazin-3-one
CID 97206499
4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 168508919
4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde
CID 175289226

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 89013519) is 5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is C=C1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1CCC1CCCN1C.
What is the InChIKey of 5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is BOMGGQGAWQZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-12-16(25)24(14-5-7-15(8-6-14)27-18(19,20)21)17(26)23(12)11-9-13-4-3-10-22(13)2/h5-8,13H,1,3-4,9-11H2,2H3.
What are the key properties of 5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 399.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 89013519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).