1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea

C24H17F6N5O2 — CID 11511958

About 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea (PubChem CID 11511958) has the molecular formula C24H17F6N5O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea
• PubChem CID: 11511958
• Molecular Formula: C24H17F6N5O2
• Molecular Weight: 521.42 g/mol
• Exact Mass: 521.13
• IUPAC Name: 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-n2ccnc2-c2ccncc2)cc1C(F)(F)F
• InChI: InChI=1S/C24H17F6N5O2/c1-37-20-5-2-15(23(25,26)27)12-19(20)34-22(36)33-18-4-3-16(13-17(18)24(28,29)30)35-11-10-32-21(35)14-6-8-31-9-7-14/h2-13H,1H3,(H2,33,34,36)
• InChIKey: JIFPXYGVCYYVHA-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea (CID 11511958) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-n2ccnc2-c2ccncc2)cc1C(F)(F)F.

What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The InChIKey is JIFPXYGVCYYVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5O2/c1-37-20-5-2-15(23(25,26)27)12-19(20)34-22(36)33-18-4-3-16(13-17(18)24(28,29)30)35-11-10-32-21(35)14-6-8-31-9-7-14/h2-13H,1H3,(H2,33,34,36).

What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea has a molecular weight of 521.42 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11511958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).