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

C25H21ClF3N5O5 — CID 56966275

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

1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 56966275) has the molecular formula C25H21ClF3N5O5 and a molecular weight of 563.92 g/mol. Its IUPAC name is 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4,5-trimethoxyphenyl)urea
• PubChem CID: 56966275
• Molecular Formula: C25H21ClF3N5O5
• Molecular Weight: 563.92 g/mol
• Exact Mass: 563.12
• IUPAC Name: 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4,5-trimethoxyphenyl)urea
• SMILES: COc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)cc2Cl)cc(OC)c1OC
• InChI: InChI=1S/C25H21ClF3N5O5/c1-36-19-8-13(9-20(37-2)22(19)38-3)32-24(35)33-17-5-4-14(10-16(17)26)39-15-6-7-30-18(11-15)23-31-12-21(34-23)25(27,28)29/h4-12H,1-3H3,(H,31,34)(H2,32,33,35)
• InChIKey: FGWZWHLXYGBXCW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 119.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.92
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3,4,5-trimethoxyphenyl)urea?

The IUPAC name of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 56966275) is 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4,5-trimethoxyphenyl)urea.

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

The canonical SMILES for 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)cc2Cl)cc(OC)c1OC.

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

The InChIKey is FGWZWHLXYGBXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O5/c1-36-19-8-13(9-20(37-2)22(19)38-3)32-24(35)33-17-5-4-14(10-16(17)26)39-15-6-7-30-18(11-15)23-31-12-21(34-23)25(27,28)29/h4-12H,1-3H3,(H,31,34)(H2,32,33,35).

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

1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 563.92 g/mol, XLogP of 6.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 56966275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).