1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide

C39H51F2N7O9 — CID 144801321

IUPAC1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide
SMILESCC1CC(=O)N2CCCC2C(=O)N2CCOCC2C(=O)NC(C)C(=O)N2CCCC2C(=O)O1.Cc1cc(F)cc(F)c1.Cc1ccc(NC(=O)NCC(N)=O)cc1
InChIInChI=1S/C22H32N4O7.C10H13N3O2.C7H6F2/c1-13-11-18(27)24-7-3-5-15(24)21(30)26-9-10-32-12-17(26)19(28)23-14(2)20(29)25-8-4-6-16(25)22(31)33-13;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/h13-17H,3-12H2,1-2H3,(H,23,28);2-5H,6H2,1H3,(H2,11,14)(H2,12,13,15);2-4H,1H3
InChIKeyDGFLDIVMXHKHQM-UHFFFAOYSA-N
MW799.87 g/mol
LogP1.91
Rot. Bonds3

About 1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide

1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide (PubChem CID 144801321) has the molecular formula C39H51F2N7O9 and a molecular weight of 799.87 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide
PubChem CID144801321
Molecular FormulaC39H51F2N7O9
Molecular Weight799.87 g/mol
Exact Mass799.37
IUPAC Name1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide
SMILESCC1CC(=O)N2CCCC2C(=O)N2CCOCC2C(=O)NC(C)C(=O)N2CCCC2C(=O)O1.Cc1cc(F)cc(F)c1.Cc1ccc(NC(=O)NCC(N)=O)cc1
InChIInChI=1S/C22H32N4O7.C10H13N3O2.C7H6F2/c1-13-11-18(27)24-7-3-5-15(24)21(30)26-9-10-32-12-17(26)19(28)23-14(2)20(29)25-8-4-6-16(25)22(31)33-13;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/h13-17H,3-12H2,1-2H3,(H,23,28);2-5H,6H2,1H3,(H2,11,14)(H2,12,13,15);2-4H,1H3
InChIKeyDGFLDIVMXHKHQM-UHFFFAOYSA-N
XLogP1.91
TPSA209.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500799.87
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide?
The IUPAC name of 1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide (CID 144801321) is 1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide is CC1CC(=O)N2CCCC2C(=O)N2CCOCC2C(=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;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide?
The InChIKey is DGFLDIVMXHKHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O7.C10H13N3O2.C7H6F2/c1-13-11-18(27)24-7-3-5-15(24)21(30)26-9-10-32-12-17(26)19(28)23-14(2)20(29)25-8-4-6-16(25)22(31)33-13;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/h13-17H,3-12H2,1-2H3,(H,23,28);2-5H,6H2,1H3,(H2,11,14)(H2,12,13,15);2-4H,1H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide?
1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide has a molecular weight of 799.87 g/mol, XLogP of 1.91, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide is sourced from PubChem (CID 144801321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).