1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea

C21H19Cl2F3N4O2 — CID 130274616

About 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea

1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea (PubChem CID 130274616) has the molecular formula C21H19Cl2F3N4O2 and a molecular weight of 487.31 g/mol. Its IUPAC name is 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea
• PubChem CID: 130274616
• Molecular Formula: C21H19Cl2F3N4O2
• Molecular Weight: 487.31 g/mol
• Exact Mass: 486.08
• IUPAC Name: 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea
• SMILES: CC(O)(c1cc(Cl)c(NC(=O)NCc2nccn2Cc2ccccc2)c(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C21H19Cl2F3N4O2/c1-20(32,21(24,25)26)14-9-15(22)18(16(23)10-14)29-19(31)28-11-17-27-7-8-30(17)12-13-5-3-2-4-6-13/h2-10,32H,11-12H2,1H3,(H2,28,29,31)
• InChIKey: KCGUDGDCXSMPKG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.31
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea?

The IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea (CID 130274616) is 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea?

The canonical SMILES for 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea is CC(O)(c1cc(Cl)c(NC(=O)NCc2nccn2Cc2ccccc2)c(Cl)c1)C(F)(F)F.

What is the InChIKey of 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea?

The InChIKey is KCGUDGDCXSMPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O2/c1-20(32,21(24,25)26)14-9-15(22)18(16(23)10-14)29-19(31)28-11-17-27-7-8-30(17)12-13-5-3-2-4-6-13/h2-10,32H,11-12H2,1H3,(H2,28,29,31).

What are the key properties of 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea?

1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea has a molecular weight of 487.31 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea is sourced from PubChem (CID 130274616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).