6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine

C110H83Cl4F10N27O6 — CID 159854425

About 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine

6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine (PubChem CID 159854425) has the molecular formula C110H83Cl4F10N27O6 and a molecular weight of 2210.85 g/mol. Its IUPAC name is 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

• Compound Name: 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine
• PubChem CID: 159854425
• Molecular Formula: C110H83Cl4F10N27O6
• Molecular Weight: 2210.85 g/mol
• Exact Mass: 2207.56
• IUPAC Name: 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine
• SMILES: C=C(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1.Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2ccccn2)n1.FC(F)(CNc1cc(Cl)cc2oc(Cc3cccc(Cl)c3)nc12)c1ccccn1.FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1.[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12
• InChI: InChI=1S/C23H16ClF2N7O.C23H18F2N6O.C22H17F2N7O2.C21H15Cl2F2N3O.C21H17ClF2N4O/c1-14(16-10-15(24)5-6-17(16)33-13-27-12-31-33)22-32-20-18(34-22)7-9-29-21(20)30-11-23(25,26)19-4-2-3-8-28-19;24-23(25,20-10-3-4-11-27-20)13-28-17-7-5-9-19-22(17)30-21(32-19)12-16-6-1-2-8-18(16)31-15-26-14-29-31;23-22(24,18-7-3-4-10-31(18)32)12-27-21-20-17(8-9-26-21)33-19(29-20)11-15-5-1-2-6-16(15)30-14-25-13-28-30;22-14-5-3-4-13(8-14)9-19-28-20-16(10-15(23)11-17(20)29-19)27-12-21(24,25)18-6-1-2-7-26-18;1-13-9-16-19(28-18(29-16)11-14-5-4-6-15(22)10-14)20(27-13)26-12-21(23,24)17-7-2-3-8-25-17/h2-10,12-13H,1,11H2,(H,29,30);1-11,14-15,28H,12-13H2;1-10,13-14H,11-12H2,(H,26,27);1-8,10-11,27H,9,12H2;2-10H,11-12H2,1H3,(H,26,27)
• InChIKey: NQIOOXZPTZBGEI-UHFFFAOYSA-N
• XLogP: 24.65
• TPSA: 399.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.85
LogP ≤ 5	24.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?

The IUPAC name of 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine (CID 159854425) is 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine.

What is the SMILES notation for 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?

The canonical SMILES for 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine is C=C(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1.Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2ccccn2)n1.FC(F)(CNc1cc(Cl)cc2oc(Cc3cccc(Cl)c3)nc12)c1ccccn1.FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1.[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12.

What is the InChIKey of 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?

The InChIKey is NQIOOXZPTZBGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N7O.C23H18F2N6O.C22H17F2N7O2.C21H15Cl2F2N3O.C21H17ClF2N4O/c1-14(16-10-15(24)5-6-17(16)33-13-27-12-31-33)22-32-20-18(34-22)7-9-29-21(20)30-11-23(25,26)19-4-2-3-8-28-19;24-23(25,20-10-3-4-11-27-20)13-28-17-7-5-9-19-22(17)30-21(32-19)12-16-6-1-2-8-18(16)31-15-26-14-29-31;23-22(24,18-7-3-4-10-31(18)32)12-27-21-20-17(8-9-26-21)33-19(29-20)11-15-5-1-2-6-16(15)30-14-25-13-28-30;22-14-5-3-4-13(8-14)9-19-28-20-16(10-15(23)11-17(20)29-19)27-12-21(24,25)18-6-1-2-7-26-18;1-13-9-16-19(28-18(29-16)11-14-5-4-6-15(22)10-14)20(27-13)26-12-21(23,24)17-7-2-3-8-25-17/h2-10,12-13H,1,11H2,(H,29,30);1-11,14-15,28H,12-13H2;1-10,13-14H,11-12H2,(H,26,27);1-8,10-11,27H,9,12H2;2-10H,11-12H2,1H3,(H,26,27).

What are the key properties of 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?

6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine has a molecular weight of 2210.85 g/mol, XLogP of 24.65, 33 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 159854425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).