tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride

C40H43ClF6I2N10O5 — CID 159374607

About tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride

tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride (PubChem CID 159374607) has the molecular formula C40H43ClF6I2N10O5 and a molecular weight of 1147.10 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride
• PubChem CID: 159374607
• Molecular Formula: C40H43ClF6I2N10O5
• Molecular Weight: 1147.10 g/mol
• Exact Mass: 1146.11
• IUPAC Name: tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride
• SMILES: CN(CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1)C(=O)OC(C)(C)C.CNCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1.CO.Cl
• InChI: InChI=1S/C22H23F3IN5O3.C17H15F3IN5O.CH4O.ClH/c1-22(2,3)34-21(32)31(4)10-9-27-20-30-29-19(33-20)13-6-7-14(23)17(25)18(13)28-16-8-5-12(26)11-15(16)24;1-22-6-7-23-17-26-25-16(27-17)10-3-4-11(18)14(20)15(10)24-13-5-2-9(21)8-12(13)19;1-2;/h5-8,11,28H,9-10H2,1-4H3,(H,27,30);2-5,8,22,24H,6-7H2,1H3,(H,23,26);2H,1H3;1H
• InChIKey: TWXGJARGXRFJLQ-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 187.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1147.10
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride?

The IUPAC name of tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride (CID 159374607) is tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride.

What is the SMILES notation for tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride?

The canonical SMILES for tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride is CN(CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1)C(=O)OC(C)(C)C.CNCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1.CO.Cl.

What is the InChIKey of tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride?

The InChIKey is TWXGJARGXRFJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3IN5O3.C17H15F3IN5O.CH4O.ClH/c1-22(2,3)34-21(32)31(4)10-9-27-20-30-29-19(33-20)13-6-7-14(23)17(25)18(13)28-16-8-5-12(26)11-15(16)24;1-22-6-7-23-17-26-25-16(27-17)10-3-4-11(18)14(20)15(10)24-13-5-2-9(21)8-12(13)19;1-2;/h5-8,11,28H,9-10H2,1-4H3,(H,27,30);2-5,8,22,24H,6-7H2,1H3,(H,23,26);2H,1H3;1H.

What are the key properties of tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride?

tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride has a molecular weight of 1147.10 g/mol, XLogP of 9.94, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride is sourced from PubChem (CID 159374607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).