methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate

C17H19F3N4O3S — CID 177024969

IUPACmethyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(S)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIInChI=1S/C17H19F3N4O3S/c1-16(2)14(26)24(15(28)23(16)6-4-5-13(25)27-3)10-7-11(17(18,19)20)12(8-21)22-9-10/h7,9,15,28H,4-6H2,1-3H3
InChIKeyUBNLBAMTGBZYLP-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.57
Rot. Bonds5

About methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate

methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate (PubChem CID 177024969) has the molecular formula C17H19F3N4O3S and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate
PubChem CID177024969
Molecular FormulaC17H19F3N4O3S
Molecular Weight416.43 g/mol
Exact Mass416.11
IUPAC Namemethyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(S)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIInChI=1S/C17H19F3N4O3S/c1-16(2)14(26)24(15(28)23(16)6-4-5-13(25)27-3)10-7-11(17(18,19)20)12(8-21)22-9-10/h7,9,15,28H,4-6H2,1-3H3
InChIKeyUBNLBAMTGBZYLP-UHFFFAOYSA-N
XLogP2.57
TPSA86.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate with MolForge

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Related Compounds

methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate
CID 177024902
5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162351098
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
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
5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 126519585
tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate
CID 171475264
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
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
4-[2-hydroxy-3-(4-hydroxybutyl)-4,4-dimethyl-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 170198667
methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate
CID 141297930
2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenoxy]methyl]piperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
CID 162351038
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 methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate (CID 177024969) is methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate is COC(=O)CCCN1C(S)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.
What is the InChIKey of methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate?
The InChIKey is UBNLBAMTGBZYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3S/c1-16(2)14(26)24(15(28)23(16)6-4-5-13(25)27-3)10-7-11(17(18,19)20)12(8-21)22-9-10/h7,9,15,28H,4-6H2,1-3H3.
What are the key properties of methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate?
methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate has a molecular weight of 416.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]butanoate is sourced from PubChem (CID 177024969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).