4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid

C21H15F4N3O3S — CID 168865471

IUPAC4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
SMILESN#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)O)c(F)c3)C2S)cc1C(F)(F)F
InChIInChI=1S/C21H15F4N3O3S/c22-16-9-13(4-5-14(16)17(29)30)28-19(32)27(18(31)20(28)6-1-7-20)12-3-2-11(10-26)15(8-12)21(23,24)25/h2-5,8-9,19,32H,1,6-7H2,(H,29,30)
InChIKeyMYZNZBRWFNLMOE-UHFFFAOYSA-N
MW465.43 g/mol
LogP4.40
Rot. Bonds3

About 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid (PubChem CID 168865471) has the molecular formula C21H15F4N3O3S and a molecular weight of 465.43 g/mol. Its IUPAC name is 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
PubChem CID168865471
Molecular FormulaC21H15F4N3O3S
Molecular Weight465.43 g/mol
Exact Mass465.08
IUPAC Name4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
SMILESN#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)O)c(F)c3)C2S)cc1C(F)(F)F
InChIInChI=1S/C21H15F4N3O3S/c22-16-9-13(4-5-14(16)17(29)30)28-19(32)27(18(31)20(28)6-1-7-20)12-3-2-11(10-26)15(8-12)21(23,24)25/h2-5,8-9,19,32H,1,6-7H2,(H,29,30)
InChIKeyMYZNZBRWFNLMOE-UHFFFAOYSA-N
XLogP4.40
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
CID 141297952
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
6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid
CID 156696092
2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid
CID 162351067
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
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid
CID 141499093
4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 141232792
5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 126519585
4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
CID 74222589

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid (CID 168865471) is 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid is N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)O)c(F)c3)C2S)cc1C(F)(F)F.
What is the InChIKey of 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid?
The InChIKey is MYZNZBRWFNLMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O3S/c22-16-9-13(4-5-14(16)17(29)30)28-19(32)27(18(31)20(28)6-1-7-20)12-3-2-11(10-26)15(8-12)21(23,24)25/h2-5,8-9,19,32H,1,6-7H2,(H,29,30).
What are the key properties of 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid?
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid has a molecular weight of 465.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 168865471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).