methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate

C24H22F3N3O3S — CID 141297930

IUPACmethyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C24H22F3N3O3S/c1-33-20(31)10-5-15-3-7-17(8-4-15)30-22(34)29(21(32)23(30)11-2-12-23)18-9-6-16(14-28)19(13-18)24(25,26)27/h3-4,6-9,13,22,34H,2,5,10-12H2,1H3
InChIKeyXUOFYDUHHLHVIG-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.67
Rot. Bonds5

About methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate

methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate (PubChem CID 141297930) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate
PubChem CID141297930
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC Namemethyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C24H22F3N3O3S/c1-33-20(31)10-5-15-3-7-17(8-4-15)30-22(34)29(21(32)23(30)11-2-12-23)18-9-6-16(14-28)19(13-18)24(25,26)27/h3-4,6-9,13,22,34H,2,5,10-12H2,1H3
InChIKeyXUOFYDUHHLHVIG-UHFFFAOYSA-N
XLogP4.67
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide
CID 141297922
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
CID 168865471
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid
CID 141499093
2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
CID 141297952
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
4-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
CID 15951523
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
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-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid
CID 156696092
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
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 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate?
The IUPAC name of 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) is methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate is COC(=O)CCc1ccc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1.
What is the InChIKey of methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate?
The InChIKey is XUOFYDUHHLHVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c1-33-20(31)10-5-15-3-7-17(8-4-15)30-22(34)29(21(32)23(30)11-2-12-23)18-9-6-16(14-28)19(13-18)24(25,26)27/h3-4,6-9,13,22,34H,2,5,10-12H2,1H3.
What are the key properties of methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate?
methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate has a molecular weight of 489.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate is sourced from PubChem (CID 141297930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).