1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C28H26F6N4O4 — CID 98377381

About 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 98377381) has the molecular formula C28H26F6N4O4 and a molecular weight of 596.53 g/mol. Its IUPAC name is 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 98377381
• Molecular Formula: C28H26F6N4O4
• Molecular Weight: 596.53 g/mol
• Exact Mass: 596.19
• IUPAC Name: 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(CN2C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H](N(O)C(=O)Nc3cccc(C(F)(F)F)c3)C2(C)C)cc1
• InChI: InChI=1S/C28H26F6N4O4/c1-26(2)23(38(41)24(39)35-20-8-4-6-18(14-20)27(29,30)31)37(21-9-5-7-19(15-21)28(32,33)34)25(40)36(26)16-17-10-12-22(42-3)13-11-17/h4-15,23,41H,16H2,1-3H3,(H,35,39)/t23-/m0/s1
• InChIKey: NLORLFLVEPGGLE-QHCPKHFHSA-N
• XLogP: 7.20
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.53
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 98377381) is 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(CN2C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H](N(O)C(=O)Nc3cccc(C(F)(F)F)c3)C2(C)C)cc1.

What is the InChIKey of 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is NLORLFLVEPGGLE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26F6N4O4/c1-26(2)23(38(41)24(39)35-20-8-4-6-18(14-20)27(29,30)31)37(21-9-5-7-19(15-21)28(32,33)34)25(40)36(26)16-17-10-12-22(42-3)13-11-17/h4-15,23,41H,16H2,1-3H3,(H,35,39)/t23-/m0/s1.

What are the key properties of 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?

1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 596.53 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98377381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).