1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

C26H25F3N4O3 — CID 121471679

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (PubChem CID 121471679) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
• PubChem CID: 121471679
• Molecular Formula: C26H25F3N4O3
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.19
• IUPAC Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
• SMILES: COc1ccc(C[C@@H](NC(=O)NCc2ccccc2OCC(F)(F)F)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C26H25F3N4O3/c1-35-19-12-10-17(11-13-19)14-22(24-31-20-7-3-4-8-21(20)32-24)33-25(34)30-15-18-6-2-5-9-23(18)36-16-26(27,28)29/h2-13,22H,14-16H2,1H3,(H,31,32)(H2,30,33,34)/t22-/m1/s1
• InChIKey: GVKVQHCXGSYSPI-JOCHJYFZSA-N
• XLogP: 5.30
• TPSA: 88.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?

The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (CID 121471679) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.

What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?

The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is COc1ccc(C[C@@H](NC(=O)NCc2ccccc2OCC(F)(F)F)c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?

The InChIKey is GVKVQHCXGSYSPI-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-35-19-12-10-17(11-13-19)14-22(24-31-20-7-3-4-8-21(20)32-24)33-25(34)30-15-18-6-2-5-9-23(18)36-16-26(27,28)29/h2-13,22H,14-16H2,1H3,(H,31,32)(H2,30,33,34)/t22-/m1/s1.

What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea has a molecular weight of 498.51 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is sourced from PubChem (CID 121471679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).