1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea

C21H14ClF3N4O3 — CID 46228792

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea (PubChem CID 46228792) has the molecular formula C21H14ClF3N4O3 and a molecular weight of 462.82 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
• PubChem CID: 46228792
• Molecular Formula: C21H14ClF3N4O3
• Molecular Weight: 462.82 g/mol
• Exact Mass: 462.07
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
• SMILES: O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H14ClF3N4O3/c22-15-8-7-12(10-14(15)21(23,24)25)27-19(30)26-11-3-1-4-13(9-11)32-17-6-2-5-16-18(17)29-20(31)28-16/h1-10H,(H2,26,27,30)(H2,28,29,31)
• InChIKey: DPCJLAAEQFILEK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 99.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.82
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea (CID 46228792) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea is O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?

The InChIKey is DPCJLAAEQFILEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3/c22-15-8-7-12(10-14(15)21(23,24)25)27-19(30)26-11-3-1-4-13(9-11)32-17-6-2-5-16-18(17)29-20(31)28-16/h1-10H,(H2,26,27,30)(H2,28,29,31).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea has a molecular weight of 462.82 g/mol, XLogP of 5.96, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea is sourced from PubChem (CID 46228792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).