1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C28H20Cl2F3N5O4 — CID 86567237

About 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 86567237) has the molecular formula C28H20Cl2F3N5O4 and a molecular weight of 618.40 g/mol. Its IUPAC name is 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 86567237
• Molecular Formula: C28H20Cl2F3N5O4
• Molecular Weight: 618.40 g/mol
• Exact Mass: 617.08
• IUPAC Name: 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Cc1ccccc1Cl)NNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
• InChI: InChI=1S/C28H20Cl2F3N5O4/c29-22-4-2-1-3-16(22)13-25(39)37-38-26(40)24-15-20(11-12-34-24)42-19-8-5-17(6-9-19)35-27(41)36-18-7-10-23(30)21(14-18)28(31,32)33/h1-12,14-15H,13H2,(H,37,39)(H,38,40)(H2,35,36,41)
• InChIKey: PARJCXSURIYSCS-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.40
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 86567237) is 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Cc1ccccc1Cl)NNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.

What is the InChIKey of 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is PARJCXSURIYSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F3N5O4/c29-22-4-2-1-3-16(22)13-25(39)37-38-26(40)24-15-20(11-12-34-24)42-19-8-5-17(6-9-19)35-27(41)36-18-7-10-23(30)21(14-18)28(31,32)33/h1-12,14-15H,13H2,(H,37,39)(H,38,40)(H2,35,36,41).

What are the key properties of 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 618.40 g/mol, XLogP of 6.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 86567237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).