(3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide

C26H30F8N2O2S2 — CID 144747396

IUPAC(3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCSC(F)(F)F)c/c1=C/N(C)CC(CC)CCC(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C26H30F8N2O2S2/c1-4-19(6-12-24(37)20-8-10-23(11-9-20)40(30,31,32,33)34)16-36(3)17-22-15-21(7-5-18(22)2)25(38)35-13-14-39-26(27,28)29/h5,7-11,15,17,19H,2,4,6,12-14,16H2,1,3H3,(H,35,38)/b22-17-
InChIKeyRHZIZPXEVYEXJN-XLNRJJMWSA-N
MW618.66 g/mol
LogP7.10
Rot. Bonds13

About (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide

(3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747396) has the molecular formula C26H30F8N2O2S2 and a molecular weight of 618.66 g/mol. Its IUPAC name is (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID144747396
Molecular FormulaC26H30F8N2O2S2
Molecular Weight618.66 g/mol
Exact Mass618.16
IUPAC Name(3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCSC(F)(F)F)c/c1=C/N(C)CC(CC)CCC(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C26H30F8N2O2S2/c1-4-19(6-12-24(37)20-8-10-23(11-9-20)40(30,31,32,33)34)16-36(3)17-22-15-21(7-5-18(22)2)25(38)35-13-14-39-26(27,28)29/h5,7-11,15,17,19H,2,4,6,12-14,16H2,1,3H3,(H,35,38)/b22-17-
InChIKeyRHZIZPXEVYEXJN-XLNRJJMWSA-N
XLogP7.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide (CID 144747396) is (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCSC(F)(F)F)c/c1=C/N(C)CC(CC)CCC(=O)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is RHZIZPXEVYEXJN-XLNRJJMWSA-N. The full InChI is InChI=1S/C26H30F8N2O2S2/c1-4-19(6-12-24(37)20-8-10-23(11-9-20)40(30,31,32,33)34)16-36(3)17-22-15-21(7-5-18(22)2)25(38)35-13-14-39-26(27,28)29/h5,7-11,15,17,19H,2,4,6,12-14,16H2,1,3H3,(H,35,38)/b22-17-.
What are the key properties of (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
(3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 618.66 g/mol, XLogP of 7.10, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[[2-ethyl-5-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentyl]-methylamino]methylidene]-4-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).