2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine

C35H36F3N3O2 — CID 86599387

IUPAC2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C21H25N.C14H11F3N2O2/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h5-7,9-14H,16-17H2,1-4H3;2-7H,1H3,(H,18,19)(H,20,21)/b9-5+;
InChIKeyDERBRVVGXLLZNH-SZKNIZGXSA-N
MW587.69 g/mol
LogP8.73
Rot. Bonds7

About 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine

2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine (PubChem CID 86599387) has the molecular formula C35H36F3N3O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
PubChem CID86599387
Molecular FormulaC35H36F3N3O2
Molecular Weight587.69 g/mol
Exact Mass587.28
IUPAC Name2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C21H25N.C14H11F3N2O2/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h5-7,9-14H,16-17H2,1-4H3;2-7H,1H3,(H,18,19)(H,20,21)/b9-5+;
InChIKeyDERBRVVGXLLZNH-SZKNIZGXSA-N
XLogP8.73
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The IUPAC name of 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine (CID 86599387) is 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine.
What is the SMILES notation for 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The canonical SMILES for 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine is CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F.
What is the InChIKey of 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The InChIKey is DERBRVVGXLLZNH-SZKNIZGXSA-N. The full InChI is InChI=1S/C21H25N.C14H11F3N2O2/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h5-7,9-14H,16-17H2,1-4H3;2-7H,1H3,(H,18,19)(H,20,21)/b9-5+;.
What are the key properties of 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine has a molecular weight of 587.69 g/mol, XLogP of 8.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine is sourced from PubChem (CID 86599387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).