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

C23H17ClF3N5O — CID 91047795

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-[imidazol-1-yl(pyridin-4-yl)methyl]phenyl]urea (PubChem CID 91047795) has the molecular formula C23H17ClF3N5O and a molecular weight of 471.87 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-[imidazol-1-yl(pyridin-4-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-[imidazol-1-yl(pyridin-4-yl)methyl]phenyl]urea
• PubChem CID: 91047795
• Molecular Formula: C23H17ClF3N5O
• Molecular Weight: 471.87 g/mol
• Exact Mass: 471.11
• IUPAC Name: 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-[imidazol-1-yl(pyridin-4-yl)methyl]phenyl]urea
• SMILES: O=C(Nc1cccc(C(c2ccncc2)n2ccnc2)c1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C23H17ClF3N5O/c24-19-5-4-17(23(25,26)27)13-20(19)31-22(33)30-18-3-1-2-16(12-18)21(32-11-10-29-14-32)15-6-8-28-9-7-15/h1-14,21H,(H2,30,31,33)
• InChIKey: XLJUXMUZOLJFSP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.87
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-[imidazol-1-yl(pyridin-4-yl)methyl]phenyl]urea (CID 91047795) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-[imidazol-1-yl(pyridin-4-yl)methyl]phenyl]urea.

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

The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-[imidazol-1-yl(pyridin-4-yl)methyl]phenyl]urea is O=C(Nc1cccc(C(c2ccncc2)n2ccnc2)c1)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is XLJUXMUZOLJFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O/c24-19-5-4-17(23(25,26)27)13-20(19)31-22(33)30-18-3-1-2-16(12-18)21(32-11-10-29-14-32)15-6-8-28-9-7-15/h1-14,21H,(H2,30,31,33).

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-[imidazol-1-yl(pyridin-4-yl)methyl]phenyl]urea has a molecular weight of 471.87 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-[imidazol-1-yl(pyridin-4-yl)methyl]phenyl]urea is sourced from PubChem (CID 91047795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).