1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone

C41H59F2N7O8 — CID 144801355

About 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone

1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone (PubChem CID 144801355) has the molecular formula C41H59F2N7O8 and a molecular weight of 815.96 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone.

Molecular Properties

• Compound Name: 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
• PubChem CID: 144801355
• Molecular Formula: C41H59F2N7O8
• Molecular Weight: 815.96 g/mol
• Exact Mass: 815.44
• IUPAC Name: 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
• SMILES: CC.CC1CC(=O)N2CCCC2C(=O)N(C)C(C)C(=O)NC(C)C(=O)N2CCCC2C(=O)O1.CCc1ccc(NC(=O)NCC(N)=O)cc1.Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C21H32N4O6.C11H15N3O2.C7H6F2.C2H6/c1-12-11-17(26)24-9-5-7-15(24)20(29)23(4)14(3)18(27)22-13(2)19(28)25-10-6-8-16(25)21(30)31-12;1-2-8-3-5-9(6-4-8)14-11(16)13-7-10(12)15;1-5-2-6(8)4-7(9)3-5;1-2/h12-16H,5-11H2,1-4H3,(H,22,27);3-6H,2,7H2,1H3,(H2,12,15)(H2,13,14,16);2-4H,1H3;1-2H3
• InChIKey: UVCSFJWWBDAJRD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 200.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	815.96
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?

The IUPAC name of 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone (CID 144801355) is 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone.

What is the SMILES notation for 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?

The canonical SMILES for 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone is CC.CC1CC(=O)N2CCCC2C(=O)N(C)C(C)C(=O)NC(C)C(=O)N2CCCC2C(=O)O1.CCc1ccc(NC(=O)NCC(N)=O)cc1.Cc1cc(F)cc(F)c1.

What is the InChIKey of 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?

The InChIKey is UVCSFJWWBDAJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6.C11H15N3O2.C7H6F2.C2H6/c1-12-11-17(26)24-9-5-7-15(24)20(29)23(4)14(3)18(27)22-13(2)19(28)25-10-6-8-16(25)21(30)31-12;1-2-8-3-5-9(6-4-8)14-11(16)13-7-10(12)15;1-5-2-6(8)4-7(9)3-5;1-2/h12-16H,5-11H2,1-4H3,(H,22,27);3-6H,2,7H2,1H3,(H2,12,15)(H2,13,14,16);2-4H,1H3;1-2H3.

What are the key properties of 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?

1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone has a molecular weight of 815.96 g/mol, XLogP of 3.81, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone is sourced from PubChem (CID 144801355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).