1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea

C30H38F2N4O2 — CID 152912250

About 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea

1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea (PubChem CID 152912250) has the molecular formula C30H38F2N4O2 and a molecular weight of 524.66 g/mol. Its IUPAC name is 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea
• PubChem CID: 152912250
• Molecular Formula: C30H38F2N4O2
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea
• SMILES: CNC(=O)N(CC[C@@H]1CCCOC1)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H38F2N4O2/c1-30(2,3)27(36(29(37)33-4)15-14-22-11-8-16-38-20-22)28-34-26(24-17-23(31)12-13-25(24)32)19-35(28)18-21-9-6-5-7-10-21/h5-7,9-10,12-13,17,19,22,27H,8,11,14-16,18,20H2,1-4H3,(H,33,37)/t22-,27-/m0/s1
• InChIKey: UHKVWUSADDSZHS-CUNXSJBXSA-N
• XLogP: 6.42
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea?

The IUPAC name of 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea (CID 152912250) is 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea.

What is the SMILES notation for 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea?

The canonical SMILES for 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea is CNC(=O)N(CC[C@@H]1CCCOC1)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea?

The InChIKey is UHKVWUSADDSZHS-CUNXSJBXSA-N. The full InChI is InChI=1S/C30H38F2N4O2/c1-30(2,3)27(36(29(37)33-4)15-14-22-11-8-16-38-20-22)28-34-26(24-17-23(31)12-13-25(24)32)19-35(28)18-21-9-6-5-7-10-21/h5-7,9-10,12-13,17,19,22,27H,8,11,14-16,18,20H2,1-4H3,(H,33,37)/t22-,27-/m0/s1.

What are the key properties of 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea?

1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea has a molecular weight of 524.66 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3-methyl-1-[2-[(3S)-oxan-3-yl]ethyl]urea is sourced from PubChem (CID 152912250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).