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

C107H82Cl5F10N25O8 — CID 158778140

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

2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol;2-[1-(3,5-dichlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 158778140) has the molecular formula C107H82Cl5F10N25O8 and a molecular weight of 2213.24 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol;2-[1-(3,5-dichlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol;2-[1-(3,5-dichlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
• PubChem CID: 158778140
• Molecular Formula: C107H82Cl5F10N25O8
• Molecular Weight: 2213.24 g/mol
• Exact Mass: 2209.51
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol;2-[1-(3,5-dichlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
• SMILES: CC(c1cc(Cl)cc(Cl)c1)c1nc2c(NCC(F)(F)c3ccccn3)cccc2o1.FC(F)(CNc1cccc2oc(Cc3cccc(Cl)c3)nc12)c1ccccn1.OCC(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1.[O-][n+]1ccccc1C(F)(F)CNc1cccc2oc(Cc3cccc(Cl)c3)nc12.[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ncccc3-n3cnnn3)nc12
• InChI: InChI=1S/C23H18ClF2N7O2.C22H17Cl2F2N3O.C21H16ClF2N3O2.C21H16ClF2N3O.C20H15F2N9O2/c24-14-4-5-17(33-13-27-12-31-33)15(9-14)16(10-34)22-32-20-18(35-22)6-8-29-21(20)30-11-23(25,26)19-3-1-2-7-28-19;1-13(14-9-15(23)11-16(24)10-14)21-29-20-17(5-4-6-18(20)30-21)28-12-22(25,26)19-7-2-3-8-27-19;22-15-6-3-5-14(11-15)12-19-26-20-16(7-4-8-17(20)29-19)25-13-21(23,24)18-9-1-2-10-27(18)28;22-15-6-3-5-14(11-15)12-19-27-20-16(7-4-8-17(20)28-19)26-13-21(23,24)18-9-1-2-10-25-18;21-20(22,16-5-1-2-9-31(16)32)11-25-19-18-15(6-8-24-19)33-17(27-18)10-13-14(4-3-7-23-13)30-12-26-28-29-30/h1-9,12-13,16,34H,10-11H2,(H,29,30);2-11,13,28H,12H2,1H3;1-11,25H,12-13H2;1-11,26H,12-13H2;1-9,12H,10-11H2,(H,24,25)
• InChIKey: IQSQJIKDQFNQJQ-UHFFFAOYSA-N
• XLogP: 23.67
• TPSA: 416.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2213.24
LogP ≤ 5	23.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

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 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol;2-[1-(3,5-dichlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?

The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol;2-[1-(3,5-dichlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 158778140) is 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol;2-[1-(3,5-dichlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

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

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol;2-[1-(3,5-dichlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is CC(c1cc(Cl)cc(Cl)c1)c1nc2c(NCC(F)(F)c3ccccn3)cccc2o1.FC(F)(CNc1cccc2oc(Cc3cccc(Cl)c3)nc12)c1ccccn1.OCC(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1.[O-][n+]1ccccc1C(F)(F)CNc1cccc2oc(Cc3cccc(Cl)c3)nc12.[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ncccc3-n3cnnn3)nc12.

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

The InChIKey is IQSQJIKDQFNQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N7O2.C22H17Cl2F2N3O.C21H16ClF2N3O2.C21H16ClF2N3O.C20H15F2N9O2/c24-14-4-5-17(33-13-27-12-31-33)15(9-14)16(10-34)22-32-20-18(35-22)6-8-29-21(20)30-11-23(25,26)19-3-1-2-7-28-19;1-13(14-9-15(23)11-16(24)10-14)21-29-20-17(5-4-6-18(20)30-21)28-12-22(25,26)19-7-2-3-8-27-19;22-15-6-3-5-14(11-15)12-19-26-20-16(7-4-8-17(20)29-19)25-13-21(23,24)18-9-1-2-10-27(18)28;22-15-6-3-5-14(11-15)12-19-27-20-16(7-4-8-17(20)28-19)26-13-21(23,24)18-9-1-2-10-25-18;21-20(22,16-5-1-2-9-31(16)32)11-25-19-18-15(6-8-24-19)33-17(27-18)10-13-14(4-3-7-23-13)30-12-26-28-29-30/h1-9,12-13,16,34H,10-11H2,(H,29,30);2-11,13,28H,12H2,1H3;1-11,25H,12-13H2;1-11,26H,12-13H2;1-9,12H,10-11H2,(H,24,25).

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

2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol;2-[1-(3,5-dichlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 2213.24 g/mol, XLogP of 23.67, 33 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-1,3-benzoxazol-4-amine;2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;2-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethanol;2-[1-(3,5-dichlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 158778140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).