(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide

C19H27F3N2OS — CID 144747460

IUPAC(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCSC(F)(F)F)c(C)/c1=C/N(C)CC(C)CC
InChIInChI=1S/C19H27F3N2OS/c1-6-13(2)11-24(5)12-17-14(3)7-8-16(15(17)4)18(25)23-9-10-26-19(20,21)22/h7-8,12-13H,3,6,9-11H2,1-2,4-5H3,(H,23,25)/b17-12+
InChIKeyIFESUKWHWMHHLT-SFQUDFHCSA-N
MW388.50 g/mol
LogP3.10
Rot. Bonds8

About (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide

(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747460) has the molecular formula C19H27F3N2OS and a molecular weight of 388.50 g/mol. Its IUPAC name is (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID144747460
Molecular FormulaC19H27F3N2OS
Molecular Weight388.50 g/mol
Exact Mass388.18
IUPAC Name(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCSC(F)(F)F)c(C)/c1=C/N(C)CC(C)CC
InChIInChI=1S/C19H27F3N2OS/c1-6-13(2)11-24(5)12-17-14(3)7-8-16(15(17)4)18(25)23-9-10-26-19(20,21)22/h7-8,12-13H,3,6,9-11H2,1-2,4-5H3,(H,23,25)/b17-12+
InChIKeyIFESUKWHWMHHLT-SFQUDFHCSA-N
XLogP3.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide (CID 144747460) is (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCSC(F)(F)F)c(C)/c1=C/N(C)CC(C)CC.
What is the InChIKey of (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is IFESUKWHWMHHLT-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H27F3N2OS/c1-6-13(2)11-24(5)12-17-14(3)7-8-16(15(17)4)18(25)23-9-10-26-19(20,21)22/h7-8,12-13H,3,6,9-11H2,1-2,4-5H3,(H,23,25)/b17-12+.
What are the key properties of (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 388.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).