1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea

C33H41FN8O3 — CID 141375654

About 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea

1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 141375654) has the molecular formula C33H41FN8O3 and a molecular weight of 616.74 g/mol. Its IUPAC name is 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
• PubChem CID: 141375654
• Molecular Formula: C33H41FN8O3
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.33
• IUPAC Name: 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
• SMILES: CN(C)CCn1cnnc1-c1cc(Oc2ccc(N(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C(N)=O)cc2F)ccn1
• InChI: InChI=1S/C33H41FN8O3/c1-32(2,3)22-15-21(29(43)25(16-22)33(4,5)6)19-38-42(31(35)44)23-9-10-28(26(34)17-23)45-24-11-12-36-27(18-24)30-39-37-20-41(30)14-13-40(7)8/h9-12,15-20,43H,13-14H2,1-8H3,(H2,35,44)/b38-19+
• InChIKey: XEIAPNUGUXONCG-OEPDXVHDSA-N
• XLogP: 6.05
• TPSA: 134.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?

The IUPAC name of 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 141375654) is 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

What is the SMILES notation for 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?

The canonical SMILES for 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is CN(C)CCn1cnnc1-c1cc(Oc2ccc(N(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C(N)=O)cc2F)ccn1.

What is the InChIKey of 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?

The InChIKey is XEIAPNUGUXONCG-OEPDXVHDSA-N. The full InChI is InChI=1S/C33H41FN8O3/c1-32(2,3)22-15-21(29(43)25(16-22)33(4,5)6)19-38-42(31(35)44)23-9-10-28(26(34)17-23)45-24-11-12-36-27(18-24)30-39-37-20-41(30)14-13-40(7)8/h9-12,15-20,43H,13-14H2,1-8H3,(H2,35,44)/b38-19+.

What are the key properties of 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?

1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 616.74 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 141375654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).