19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide

C39H50F3N7O9 — CID 144801368

IUPAC19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide
SMILESCC1NC(=O)C2CCCCN2C(=O)C2CCCN2C(=O)CCOC(=O)C2CCCN2C1=O.Cc1ccccc1.NC(=O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H32N4O6.C10H10F3N3O3.C7H8/c1-14-20(29)26-12-5-8-17(26)22(31)32-13-9-18(27)24-11-4-7-16(24)21(30)25-10-3-2-6-15(25)19(28)23-14;11-10(12,13)19-7-3-1-6(2-4-7)16-9(18)15-5-8(14)17;1-7-5-3-2-4-6-7/h14-17H,2-13H2,1H3,(H,23,28);1-4H,5H2,(H2,14,17)(H2,15,16,18);2-6H,1H3
InChIKeyJVCNYAJIGZLWQN-UHFFFAOYSA-N
MW817.86 g/mol
LogP2.99
Rot. Bonds4

About 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide

19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide (PubChem CID 144801368) has the molecular formula C39H50F3N7O9 and a molecular weight of 817.86 g/mol. Its IUPAC name is 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide.

Molecular Properties

Compound Name19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide
PubChem CID144801368
Molecular FormulaC39H50F3N7O9
Molecular Weight817.86 g/mol
Exact Mass817.36
IUPAC Name19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide
SMILESCC1NC(=O)C2CCCCN2C(=O)C2CCCN2C(=O)CCOC(=O)C2CCCN2C1=O.Cc1ccccc1.NC(=O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H32N4O6.C10H10F3N3O3.C7H8/c1-14-20(29)26-12-5-8-17(26)22(31)32-13-9-18(27)24-11-4-7-16(24)21(30)25-10-3-2-6-15(25)19(28)23-14;11-10(12,13)19-7-3-1-6(2-4-7)16-9(18)15-5-8(14)17;1-7-5-3-2-4-6-7/h14-17H,2-13H2,1H3,(H,23,28);1-4H,5H2,(H2,14,17)(H2,15,16,18);2-6H,1H3
InChIKeyJVCNYAJIGZLWQN-UHFFFAOYSA-N
XLogP2.99
TPSA209.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.86
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene
CID 144801366
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
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
3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 123682065
(3S,5S,13S,15R,19S,22S)-5-amino-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 138720624
(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 163642362
(2S)-3-(3,5-difluorophenyl)-N-[(1S,8S,11S,15R,17S,21S)-11,15-dimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 134490433
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
CID 138720677
(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone
CID 142221350
N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide
CID 57337320
1-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-4-yl]-3-(4-methylphenyl)urea
CID 163072482
(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 140963472

Frequently Asked Questions

What is the IUPAC name of 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide?
The IUPAC name of 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide (CID 144801368) is 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide.
What is the SMILES notation for 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide?
The canonical SMILES for 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide is CC1NC(=O)C2CCCCN2C(=O)C2CCCN2C(=O)CCOC(=O)C2CCCN2C1=O.Cc1ccccc1.NC(=O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide?
The InChIKey is JVCNYAJIGZLWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6.C10H10F3N3O3.C7H8/c1-14-20(29)26-12-5-8-17(26)22(31)32-13-9-18(27)24-11-4-7-16(24)21(30)25-10-3-2-6-15(25)19(28)23-14;11-10(12,13)19-7-3-1-6(2-4-7)16-9(18)15-5-8(14)17;1-7-5-3-2-4-6-7/h14-17H,2-13H2,1H3,(H,23,28);1-4H,5H2,(H2,14,17)(H2,15,16,18);2-6H,1H3.
What are the key properties of 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide?
19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide has a molecular weight of 817.86 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide is sourced from PubChem (CID 144801368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).