1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea

C22H13Cl3F3N5O2 — CID 56966273

About 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea

1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 56966273) has the molecular formula C22H13Cl3F3N5O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 56966273
• Molecular Formula: C22H13Cl3F3N5O2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 541.01
• IUPAC Name: 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl
• InChI: InChI=1S/C22H13Cl3F3N5O2/c23-14-3-1-11(7-15(14)24)31-21(34)32-17-4-2-12(8-16(17)25)35-13-5-6-29-18(9-13)20-30-10-19(33-20)22(26,27)28/h1-10H,(H,30,33)(H2,31,32,34)
• InChIKey: YLMBDLILZJVQAF-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea (CID 56966273) is 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea.

What is the SMILES notation for 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea?

The canonical SMILES for 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea?

The InChIKey is YLMBDLILZJVQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3F3N5O2/c23-14-3-1-11(7-15(14)24)31-21(34)32-17-4-2-12(8-16(17)25)35-13-5-6-29-18(9-13)20-30-10-19(33-20)22(26,27)28/h1-10H,(H,30,33)(H2,31,32,34).

What are the key properties of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea?

1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 542.73 g/mol, XLogP of 7.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 56966273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).