11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

C24H20F4N4O2S — CID 123474590

IUPAC11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCNC(=O)c1cc2c(cc1F)N1CCCC2(C)CC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=S
InChIInChI=1S/C24H20F4N4O2S/c1-23-6-3-7-31(19-10-18(25)15(9-17(19)23)21(34)30-2)22(35)32(20(33)11-23)14-5-4-13(12-29)16(8-14)24(26,27)28/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,30,34)
InChIKeyDYGPOJYOMRXTAY-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.66
Rot. Bonds2

About 11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 123474590) has the molecular formula C24H20F4N4O2S and a molecular weight of 504.51 g/mol. Its IUPAC name is 11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
PubChem CID123474590
Molecular FormulaC24H20F4N4O2S
Molecular Weight504.51 g/mol
Exact Mass504.12
IUPAC Name11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCNC(=O)c1cc2c(cc1F)N1CCCC2(C)CC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=S
InChIInChI=1S/C24H20F4N4O2S/c1-23-6-3-7-31(19-10-18(25)15(9-17(19)23)21(34)30-2)22(35)32(20(33)11-23)14-5-4-13(12-29)16(8-14)24(26,27)28/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,30,34)
InChIKeyDYGPOJYOMRXTAY-UHFFFAOYSA-N
XLogP4.66
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 74222948
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide
CID 123591541
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide
CID 155308155
4-[(5S)-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 74222502
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
1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
CID 164628941
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine
CID 174982506
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-deuterio-N-methylbenzamide
CID 71604205
2-methoxyethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 146478878
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
ethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 129131554
4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 162612734

Frequently Asked Questions

What is the IUPAC name of 11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of 11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 123474590) is 11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for 11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for 11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is CNC(=O)c1cc2c(cc1F)N1CCCC2(C)CC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=S.
What is the InChIKey of 11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is DYGPOJYOMRXTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O2S/c1-23-6-3-7-31(19-10-18(25)15(9-17(19)23)21(34)30-2)22(35)32(20(33)11-23)14-5-4-13(12-29)16(8-14)24(26,27)28/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,30,34).
What are the key properties of 11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 123474590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).