1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea

C22H24BrFN4O2 — CID 121471233

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 121471233) has the molecular formula C22H24BrFN4O2 and a molecular weight of 475.36 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
• PubChem CID: 121471233
• Molecular Formula: C22H24BrFN4O2
• Molecular Weight: 475.36 g/mol
• Exact Mass: 474.11
• IUPAC Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
• SMILES: O=C(NC1CCC(O)CC1)N[C@H](Cc1ccc(Br)cc1F)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C22H24BrFN4O2/c23-14-6-5-13(17(24)12-14)11-20(21-26-18-3-1-2-4-19(18)27-21)28-22(30)25-15-7-9-16(29)10-8-15/h1-6,12,15-16,20,29H,7-11H2,(H,26,27)(H2,25,28,30)/t15?,16?,20-/m1/s1
• InChIKey: DPYLIAASYWLQNZ-ALLBUHFWSA-N
• XLogP: 4.35
• TPSA: 90.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.36
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?

The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea (CID 121471233) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea.

What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?

The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea is O=C(NC1CCC(O)CC1)N[C@H](Cc1ccc(Br)cc1F)c1nc2ccccc2[nH]1.

What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?

The InChIKey is DPYLIAASYWLQNZ-ALLBUHFWSA-N. The full InChI is InChI=1S/C22H24BrFN4O2/c23-14-6-5-13(17(24)12-14)11-20(21-26-18-3-1-2-4-19(18)27-21)28-22(30)25-15-7-9-16(29)10-8-15/h1-6,12,15-16,20,29H,7-11H2,(H,26,27)(H2,25,28,30)/t15?,16?,20-/m1/s1.

What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 475.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 121471233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).