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

C27H18ClF4N5O4 — CID 86566552

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 86566552) has the molecular formula C27H18ClF4N5O4 and a molecular weight of 587.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 86566552
• Molecular Formula: C27H18ClF4N5O4
• Molecular Weight: 587.92 g/mol
• Exact Mass: 587.10
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc(C(=O)NNC(=O)c3ccc(F)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H18ClF4N5O4/c28-22-10-7-18(13-21(22)27(30,31)32)35-26(40)34-17-5-8-19(9-6-17)41-20-11-12-33-23(14-20)25(39)37-36-24(38)15-1-3-16(29)4-2-15/h1-14H,(H,36,38)(H,37,39)(H2,34,35,40)
• InChIKey: ANVYXDYKQABVGR-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.92
LogP ≤ 5	6.40
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-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea (CID 86566552) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ccnc(C(=O)NNC(=O)c3ccc(F)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is ANVYXDYKQABVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF4N5O4/c28-22-10-7-18(13-21(22)27(30,31)32)35-26(40)34-17-5-8-19(9-6-17)41-20-11-12-33-23(14-20)25(39)37-36-24(38)15-1-3-16(29)4-2-15/h1-14H,(H,36,38)(H,37,39)(H2,34,35,40).

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 587.92 g/mol, XLogP of 6.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 86566552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).