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

C41H59F2N7O9 — CID 144801476

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

1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide (PubChem CID 144801476) has the molecular formula C41H59F2N7O9 and a molecular weight of 831.96 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide.

Molecular Properties

• Compound Name: 1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide
• PubChem CID: 144801476
• Molecular Formula: C41H59F2N7O9
• Molecular Weight: 831.96 g/mol
• Exact Mass: 831.43
• IUPAC Name: 1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide
• SMILES: CC.CC1CC(=O)N2CCCC2C(=O)N(C)C(C(C)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)O1.Cc1cc(F)cc(F)c1.Cc1ccc(NC(=O)NCC(N)=O)cc1
• InChI: InChI=1S/C22H34N4O7.C10H13N3O2.C7H6F2.C2H6/c1-12-11-17(28)25-9-5-7-15(25)21(31)24(4)18(14(3)27)19(29)23-13(2)20(30)26-10-6-8-16(26)22(32)33-12;1-7-2-4-8(5-3-7)13-10(15)12-6-9(11)14;1-5-2-6(8)4-7(9)3-5;1-2/h12-16,18,27H,5-11H2,1-4H3,(H,23,29);2-5H,6H2,1H3,(H2,11,14)(H2,12,13,15);2-4H,1H3;1-2H3
• InChIKey: FDESNWBRTDZKCA-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 220.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	831.96
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide (CID 144801476) is 1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide.

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

The canonical SMILES for 1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide is CC.CC1CC(=O)N2CCCC2C(=O)N(C)C(C(C)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)O1.Cc1cc(F)cc(F)c1.Cc1ccc(NC(=O)NCC(N)=O)cc1.

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

The InChIKey is FDESNWBRTDZKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O7.C10H13N3O2.C7H6F2.C2H6/c1-12-11-17(28)25-9-5-7-15(25)21(31)24(4)18(14(3)27)19(29)23-13(2)20(30)26-10-6-8-16(26)22(32)33-12;1-7-2-4-8(5-3-7)13-10(15)12-6-9(11)14;1-5-2-6(8)4-7(9)3-5;1-2/h12-16,18,27H,5-11H2,1-4H3,(H,23,29);2-5H,6H2,1H3,(H2,11,14)(H2,12,13,15);2-4H,1H3;1-2H3.

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

1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide has a molecular weight of 831.96 g/mol, XLogP of 2.92, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide is sourced from PubChem (CID 144801476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).