3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene

C22H22F3N3O2 — CID 145483152

IUPAC3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene
SMILESC/N=C(\N)N(C)C(=O)c1ccc(F)c(C#CC2CC2)c1.FC(F)Oc1ccccc1
InChIInChI=1S/C15H16FN3O.C7H6F2O/c1-18-15(17)19(2)14(20)12-7-8-13(16)11(9-12)6-5-10-3-4-10;8-7(9)10-6-4-2-1-3-5-6/h7-10H,3-4H2,1-2H3,(H2,17,18);1-5,7H
InChIKeyBQPMQWPRLFPYMG-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.89
Rot. Bonds3

About 3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene

3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene (PubChem CID 145483152) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene
PubChem CID145483152
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene
SMILESC/N=C(\N)N(C)C(=O)c1ccc(F)c(C#CC2CC2)c1.FC(F)Oc1ccccc1
InChIInChI=1S/C15H16FN3O.C7H6F2O/c1-18-15(17)19(2)14(20)12-7-8-13(16)11(9-12)6-5-10-3-4-10;8-7(9)10-6-4-2-1-3-5-6/h7-10H,3-4H2,1-2H3,(H2,17,18);1-5,7H
InChIKeyBQPMQWPRLFPYMG-UHFFFAOYSA-N
XLogP3.89
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene?
The IUPAC name of 3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene (CID 145483152) is 3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene?
The canonical SMILES for 3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene is C/N=C(\N)N(C)C(=O)c1ccc(F)c(C#CC2CC2)c1.FC(F)Oc1ccccc1.
What is the InChIKey of 3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene?
The InChIKey is BQPMQWPRLFPYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O.C7H6F2O/c1-18-15(17)19(2)14(20)12-7-8-13(16)11(9-12)6-5-10-3-4-10;8-7(9)10-6-4-2-1-3-5-6/h7-10H,3-4H2,1-2H3,(H2,17,18);1-5,7H.
What are the key properties of 3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene?
3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene has a molecular weight of 417.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene is sourced from PubChem (CID 145483152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).