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

C27H18Cl2F3N5O4 — CID 86566353

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

1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 86566353) has the molecular formula C27H18Cl2F3N5O4 and a molecular weight of 604.37 g/mol. Its IUPAC name is 1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 86566353
• Molecular Formula: C27H18Cl2F3N5O4
• Molecular Weight: 604.37 g/mol
• Exact Mass: 603.07
• IUPAC Name: 1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc(C(=O)NNC(=O)c3ccc(Cl)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H18Cl2F3N5O4/c28-16-3-1-15(2-4-16)24(38)36-37-25(39)23-14-20(11-12-33-23)41-19-8-5-17(6-9-19)34-26(40)35-18-7-10-22(29)21(13-18)27(30,31)32/h1-14H,(H,36,38)(H,37,39)(H2,34,35,40)
• InChIKey: ORWOLFNSPFTFMS-UHFFFAOYSA-N
• XLogP: 6.92
• 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	604.37
LogP ≤ 5	6.92
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-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 86566353) is 1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

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

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

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

The InChIKey is ORWOLFNSPFTFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F3N5O4/c28-16-3-1-15(2-4-16)24(38)36-37-25(39)23-14-20(11-12-33-23)41-19-8-5-17(6-9-19)34-26(40)35-18-7-10-22(29)21(13-18)27(30,31)32/h1-14H,(H,36,38)(H,37,39)(H2,34,35,40).

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

1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 604.37 g/mol, XLogP of 6.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 86566353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).