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

C24H20F3N5O2 — CID 11605154

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

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea (PubChem CID 11605154) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea
• PubChem CID: 11605154
• Molecular Formula: C24H20F3N5O2
• Molecular Weight: 467.45 g/mol
• Exact Mass: 467.16
• IUPAC Name: 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea
• SMILES: COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(Cn2cnc(-c3ccncc3)c2)c1
• InChI: InChI=1S/C24H20F3N5O2/c1-34-22-6-5-18(24(25,26)27)12-20(22)31-23(33)30-19-4-2-3-16(11-19)13-32-14-21(29-15-32)17-7-9-28-10-8-17/h2-12,14-15H,13H2,1H3,(H2,30,31,33)
• InChIKey: KKZLGMRZZDZVEK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.45
LogP ≤ 5	5.66
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-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea?

The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea (CID 11605154) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea.

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

The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(Cn2cnc(-c3ccncc3)c2)c1.

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

The InChIKey is KKZLGMRZZDZVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-34-22-6-5-18(24(25,26)27)12-20(22)31-23(33)30-19-4-2-3-16(11-19)13-32-14-21(29-15-32)17-7-9-28-10-8-17/h2-12,14-15H,13H2,1H3,(H2,30,31,33).

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

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea has a molecular weight of 467.45 g/mol, XLogP of 5.66, 6 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-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 11605154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).