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

C19H26F3N3OS — CID 134188873

IUPAC(3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)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)CC1CCNC1
InChIInChI=1S/C19H26F3N3OS/c1-13-4-5-16(18(26)24-8-9-27-19(20,21)22)14(2)17(13)12-25(3)11-15-6-7-23-10-15/h4-5,12,15,23H,1,6-11H2,2-3H3,(H,24,26)/b17-12+
InChIKeyJAVSOUISWWQCPX-SFQUDFHCSA-N
MW401.50 g/mol
LogP1.67
Rot. Bonds7

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

(3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 134188873) has the molecular formula C19H26F3N3OS and a molecular weight of 401.50 g/mol. Its IUPAC name is (3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID134188873
Molecular FormulaC19H26F3N3OS
Molecular Weight401.50 g/mol
Exact Mass401.17
IUPAC Name(3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)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)CC1CCNC1
InChIInChI=1S/C19H26F3N3OS/c1-13-4-5-16(18(26)24-8-9-27-19(20,21)22)14(2)17(13)12-25(3)11-15-6-7-23-10-15/h4-5,12,15,23H,1,6-11H2,2-3H3,(H,24,26)/b17-12+
InChIKeyJAVSOUISWWQCPX-SFQUDFHCSA-N
XLogP1.67
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide (CID 134188873) is (3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)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(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)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)CC1CCNC1.
What is the InChIKey of (3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is JAVSOUISWWQCPX-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H26F3N3OS/c1-13-4-5-16(18(26)24-8-9-27-19(20,21)22)14(2)17(13)12-25(3)11-15-6-7-23-10-15/h4-5,12,15,23H,1,6-11H2,2-3H3,(H,24,26)/b17-12+.
What are the key properties of (3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
(3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 401.50 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134188873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).