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

C28H23ClF3N5O3 — CID 74538902

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 74538902) has the molecular formula C28H23ClF3N5O3 and a molecular weight of 569.97 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 74538902
• Molecular Formula: C28H23ClF3N5O3
• Molecular Weight: 569.97 g/mol
• Exact Mass: 569.14
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• SMILES: CC(NNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)c1ccccc1
• InChI: InChI=1S/C28H23ClF3N5O3/c1-17(18-5-3-2-4-6-18)36-37-26(38)25-16-22(13-14-33-25)40-21-10-7-19(8-11-21)34-27(39)35-20-9-12-24(29)23(15-20)28(30,31)32/h2-17,36H,1H3,(H,37,38)(H2,34,35,39)
• InChIKey: CGBGCIQJYVBBSO-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 104.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.97
LogP ≤ 5	7.19
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-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea (CID 74538902) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea is CC(NNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)c1ccccc1.

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

The InChIKey is CGBGCIQJYVBBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O3/c1-17(18-5-3-2-4-6-18)36-37-26(38)25-16-22(13-14-33-25)40-21-10-7-19(8-11-21)34-27(39)35-20-9-12-24(29)23(15-20)28(30,31)32/h2-17,36H,1H3,(H,37,38)(H2,34,35,39).

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 569.97 g/mol, XLogP of 7.19, 8 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-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 74538902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).