2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione

C18H19F3N2O2 — CID 67069252

IUPAC2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCNc2ccc(C(F)(F)F)cn2)=C(C)C1=O
InChIInChI=1S/C18H19F3N2O2/c1-10-11(2)17(25)14(12(3)16(10)24)5-4-8-22-15-7-6-13(9-23-15)18(19,20)21/h6-7,9H,4-5,8H2,1-3H3,(H,22,23)
InChIKeyACRGBZWPMNQDLJ-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.10
Rot. Bonds5

About 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 67069252) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID67069252
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCNc2ccc(C(F)(F)F)cn2)=C(C)C1=O
InChIInChI=1S/C18H19F3N2O2/c1-10-11(2)17(25)14(12(3)16(10)24)5-4-8-22-15-7-6-13(9-23-15)18(19,20)21/h6-7,9H,4-5,8H2,1-3H3,(H,22,23)
InChIKeyACRGBZWPMNQDLJ-UHFFFAOYSA-N
XLogP4.10
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

N-(3-phenylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 60631694
N-(4-chlorobutyl)-5-(trifluoromethyl)pyridin-2-amine
CID 106845031
3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propane-1-sulfonamide
CID 47299073
N-(3-methoxypropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 2988986
N-(3-cyclopropylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 115637573
5-[[5-(trifluoromethyl)-2-pyridinyl]amino]pentanamide
CID 114162427
2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 47083315
1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063615
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 60631959
5-tert-butyl-N-(4,4,4-trifluorobutyl)pyridin-2-amine
CID 114011601
1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063597
N-(2-methoxyethyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 83038922

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione (CID 67069252) is 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCNc2ccc(C(F)(F)F)cn2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ACRGBZWPMNQDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-10-11(2)17(25)14(12(3)16(10)24)5-4-8-22-15-7-6-13(9-23-15)18(19,20)21/h6-7,9H,4-5,8H2,1-3H3,(H,22,23).
What are the key properties of 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 352.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67069252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).