5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C20H19F3N4O2S — CID 162351098

IUPAC5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCCc1cc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1O
InChIInChI=1S/C20H19F3N4O2S/c1-4-11-7-12(5-6-16(11)28)27-18(30)26(17(29)19(27,2)3)13-8-14(20(21,22)23)15(9-24)25-10-13/h5-8,10,18,28,30H,4H2,1-3H3
InChIKeyGGTLPSZCLVSGSU-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.09
Rot. Bonds3

About 5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 162351098) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID162351098
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCCc1cc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1O
InChIInChI=1S/C20H19F3N4O2S/c1-4-11-7-12(5-6-16(11)28)27-18(30)26(17(29)19(27,2)3)13-8-14(20(21,22)23)15(9-24)25-10-13/h5-8,10,18,28,30H,4H2,1-3H3
InChIKeyGGTLPSZCLVSGSU-UHFFFAOYSA-N
XLogP4.09
TPSA80.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate
CID 141476828
methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate
CID 177024969
2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
CID 141484057
N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide
CID 176903368
N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride
CID 162351091
5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 126519585
methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate
CID 177024902
4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride
CID 162351145
ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate
CID 141484668
2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
CID 176903381
4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 134373086
5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162606005

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 162351098) is 5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CCc1cc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1O.
What is the InChIKey of 5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is GGTLPSZCLVSGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-4-11-7-12(5-6-16(11)28)27-18(30)26(17(29)19(27,2)3)13-8-14(20(21,22)23)15(9-24)25-10-13/h5-8,10,18,28,30H,4H2,1-3H3.
What are the key properties of 5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 436.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 162351098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).