(3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide

C41H51BClF10N13O6 — CID 158636629

About (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide

(3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide (PubChem CID 158636629) has the molecular formula C41H51BClF10N13O6 and a molecular weight of 1058.19 g/mol. Its IUPAC name is (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide
• PubChem CID: 158636629
• Molecular Formula: C41H51BClF10N13O6
• Molecular Weight: 1058.19 g/mol
• Exact Mass: 1057.37
• IUPAC Name: (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)/C=N/c1cc(C(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.C[C@@H]1COCCN1c1nc(Cl)nc(OCC(F)(F)F)n1.C[C@@H]1COCCN1c1nc(OCC(F)(F)F)nc(-c2cnc(N)cc2C(F)F)n1
• InChI: InChI=1S/C16H17F5N6O2.C15H22BF2N3O2.C10H12ClF3N4O2/c1-8-6-28-3-2-27(8)14-24-13(25-15(26-14)29-7-16(19,20)21)10-5-23-11(22)4-9(10)12(17)18;1-14(2)15(3,4)23-16(22-14)11-8-19-12(20-9-21(5)6)7-10(11)13(17)18;1-6-4-19-3-2-18(6)8-15-7(11)16-9(17-8)20-5-10(12,13)14/h4-5,8,12H,2-3,6-7H2,1H3,(H2,22,23);7-9,13H,1-6H3;6H,2-5H2,1H3/b;20-9+;/t8-;;6-/m1.1/s1
• InChIKey: HZVSJVSZEKPTNC-MZUMTAODSA-N
• XLogP: 6.85
• TPSA: 206.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.19
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

The IUPAC name of (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide (CID 158636629) is (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

The canonical SMILES for (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1cc(C(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.C[C@@H]1COCCN1c1nc(Cl)nc(OCC(F)(F)F)n1.C[C@@H]1COCCN1c1nc(OCC(F)(F)F)nc(-c2cnc(N)cc2C(F)F)n1.

What is the InChIKey of (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

The InChIKey is HZVSJVSZEKPTNC-MZUMTAODSA-N. The full InChI is InChI=1S/C16H17F5N6O2.C15H22BF2N3O2.C10H12ClF3N4O2/c1-8-6-28-3-2-27(8)14-24-13(25-15(26-14)29-7-16(19,20)21)10-5-23-11(22)4-9(10)12(17)18;1-14(2)15(3,4)23-16(22-14)11-8-19-12(20-9-21(5)6)7-10(11)13(17)18;1-6-4-19-3-2-18(6)8-15-7(11)16-9(17-8)20-5-10(12,13)14/h4-5,8,12H,2-3,6-7H2,1H3,(H2,22,23);7-9,13H,1-6H3;6H,2-5H2,1H3/b;20-9+;/t8-;;6-/m1.1/s1.

What are the key properties of (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

(3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide has a molecular weight of 1058.19 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-methylmorpholine;4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 158636629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).