[3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone

C20H19F5N6O2 — CID 166810489

IUPAC[3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
SMILES[H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CCC(F)(F)C1COc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H19F5N6O2/c1-12-2-3-15(30-29-6-5-26)14(8-12)17(32)31-7-4-19(21,22)16(31)11-33-18-27-9-13(10-28-18)20(23,24)25/h2-3,5-6,8-10,16,26,30H,4,7,11H2,1H3/b26-5-,29-6-
InChIKeyXLQTUQNEYGEXEX-JZMKBBCRSA-N
MW470.40 g/mol
LogP3.78
Rot. Bonds7

About [3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone

[3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone (PubChem CID 166810489) has the molecular formula C20H19F5N6O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is [3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone.

Molecular Properties

Compound Name[3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
PubChem CID166810489
Molecular FormulaC20H19F5N6O2
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name[3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
SMILES[H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CCC(F)(F)C1COc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H19F5N6O2/c1-12-2-3-15(30-29-6-5-26)14(8-12)17(32)31-7-4-19(21,22)16(31)11-33-18-27-9-13(10-28-18)20(23,24)25/h2-3,5-6,8-10,16,26,30H,4,7,11H2,1H3/b26-5-,29-6-
InChIKeyXLQTUQNEYGEXEX-JZMKBBCRSA-N
XLogP3.78
TPSA103.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The IUPAC name of [3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone (CID 166810489) is [3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone.
What is the SMILES notation for [3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The canonical SMILES for [3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone is [H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CCC(F)(F)C1COc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The InChIKey is XLQTUQNEYGEXEX-JZMKBBCRSA-N. The full InChI is InChI=1S/C20H19F5N6O2/c1-12-2-3-15(30-29-6-5-26)14(8-12)17(32)31-7-4-19(21,22)16(31)11-33-18-27-9-13(10-28-18)20(23,24)25/h2-3,5-6,8-10,16,26,30H,4,7,11H2,1H3/b26-5-,29-6-.
What are the key properties of [3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
[3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone has a molecular weight of 470.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone is sourced from PubChem (CID 166810489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).