1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea

C22H13F9N4O2 — CID 90909801

About 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea

1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea (PubChem CID 90909801) has the molecular formula C22H13F9N4O2 and a molecular weight of 536.35 g/mol. Its IUPAC name is 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea.

Molecular Properties

• Compound Name: 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
• PubChem CID: 90909801
• Molecular Formula: C22H13F9N4O2
• Molecular Weight: 536.35 g/mol
• Exact Mass: 536.09
• IUPAC Name: 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
• SMILES: O=C(NCc1ncc(-c2cccc(F)c2C(F)(F)F)cc1F)NNC(=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H13F9N4O2/c23-13-5-10(4-12(7-13)21(26,27)28)19(36)34-35-20(37)33-9-17-16(25)6-11(8-32-17)14-2-1-3-15(24)18(14)22(29,30)31/h1-8H,9H2,(H,34,36)(H2,33,35,37)
• InChIKey: VVJWIZMRNADZRZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.35
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?

The IUPAC name of 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea (CID 90909801) is 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea.

What is the SMILES notation for 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?

The canonical SMILES for 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea is O=C(NCc1ncc(-c2cccc(F)c2C(F)(F)F)cc1F)NNC(=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?

The InChIKey is VVJWIZMRNADZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F9N4O2/c23-13-5-10(4-12(7-13)21(26,27)28)19(36)34-35-20(37)33-9-17-16(25)6-11(8-32-17)14-2-1-3-15(24)18(14)22(29,30)31/h1-8H,9H2,(H,34,36)(H2,33,35,37).

What are the key properties of 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?

1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea has a molecular weight of 536.35 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea is sourced from PubChem (CID 90909801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).