2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate

C42H50F5N7O10 — CID 123967655

About 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate

2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate (PubChem CID 123967655) has the molecular formula C42H50F5N7O10 and a molecular weight of 907.89 g/mol. Its IUPAC name is 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
• PubChem CID: 123967655
• Molecular Formula: C42H50F5N7O10
• Molecular Weight: 907.89 g/mol
• Exact Mass: 907.35
• IUPAC Name: 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
• SMILES: CC(F)(F)C1CCC(=NOc2nc3oc(=O)cc(CCCC(F)(F)F)c3c(=O)[nH]2)CC1.CCOC(=O)NC1CCC(=NOc2nc3oc(=O)cc(CCCCC4CC4)c3c(=O)[nH]2)CC1
• InChI: InChI=1S/C23H30N4O6.C19H20F5N3O4/c1-2-31-23(30)24-16-9-11-17(12-10-16)27-33-22-25-20(29)19-15(6-4-3-5-14-7-8-14)13-18(28)32-21(19)26-22;1-18(20,21)11-4-6-12(7-5-11)27-31-17-25-15(29)14-10(3-2-8-19(22,23)24)9-13(28)30-16(14)26-17/h13-14,16H,2-12H2,1H3,(H,24,30)(H,25,26,29);9,11H,2-8H2,1H3,(H,25,26,29)/b27-17-;27-12-
• InChIKey: DROCMXADOTWXOT-NBNTYLSBSA-N
• XLogP: 7.76
• TPSA: 233.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.89
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?

The IUPAC name of 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate (CID 123967655) is 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate.

What is the SMILES notation for 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?

The canonical SMILES for 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate is CC(F)(F)C1CCC(=NOc2nc3oc(=O)cc(CCCC(F)(F)F)c3c(=O)[nH]2)CC1.CCOC(=O)NC1CCC(=NOc2nc3oc(=O)cc(CCCCC4CC4)c3c(=O)[nH]2)CC1.

What is the InChIKey of 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?

The InChIKey is DROCMXADOTWXOT-NBNTYLSBSA-N. The full InChI is InChI=1S/C23H30N4O6.C19H20F5N3O4/c1-2-31-23(30)24-16-9-11-17(12-10-16)27-33-22-25-20(29)19-15(6-4-3-5-14-7-8-14)13-18(28)32-21(19)26-22;1-18(20,21)11-4-6-12(7-5-11)27-31-17-25-15(29)14-10(3-2-8-19(22,23)24)9-13(28)30-16(14)26-17/h13-14,16H,2-12H2,1H3,(H,24,30)(H,25,26,29);9,11H,2-8H2,1H3,(H,25,26,29)/b27-17-;27-12-.

What are the key properties of 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?

2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate has a molecular weight of 907.89 g/mol, XLogP of 7.76, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate is sourced from PubChem (CID 123967655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).