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

C23H19F3N4O2S — CID 15951913

IUPAC3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide
SMILESN#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCC(N)=O)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O2S/c24-23(25,26)18-12-17(8-5-15(18)13-27)29-20(32)22(10-1-11-22)30(21(29)33)16-6-2-14(3-7-16)4-9-19(28)31/h2-3,5-8,12H,1,4,9-11H2,(H2,28,31)
InChIKeyHCOQMAGVQSGFIH-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.06
Rot. Bonds5

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

3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide (PubChem CID 15951913) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide
PubChem CID15951913
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide
SMILESN#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCC(N)=O)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O2S/c24-23(25,26)18-12-17(8-5-15(18)13-27)29-20(32)22(10-1-11-22)30(21(29)33)16-6-2-14(3-7-16)4-9-19(28)31/h2-3,5-8,12H,1,4,9-11H2,(H2,28,31)
InChIKeyHCOQMAGVQSGFIH-UHFFFAOYSA-N
XLogP4.06
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide?
The IUPAC name of 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide (CID 15951913) is 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide.
What is the SMILES notation for 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide?
The canonical SMILES for 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide is N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCC(N)=O)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide?
The InChIKey is HCOQMAGVQSGFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c24-23(25,26)18-12-17(8-5-15(18)13-27)29-20(32)22(10-1-11-22)30(21(29)33)16-6-2-14(3-7-16)4-9-19(28)31/h2-3,5-8,12H,1,4,9-11H2,(H2,28,31).
What are the key properties of 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide?
3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide has a molecular weight of 472.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide is sourced from PubChem (CID 15951913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).