1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C30H26F6N7O5- — CID 143282280

About 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 143282280) has the molecular formula C30H26F6N7O5- and a molecular weight of 678.57 g/mol. Its IUPAC name is 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 143282280
• Molecular Formula: C30H26F6N7O5-
• Molecular Weight: 678.57 g/mol
• Exact Mass: 678.19
• IUPAC Name: 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(C(=O)N2CCN(c3ccc(N([O-])O)cc3)CC2)n1
• InChI: InChI=1S/C30H26F6N7O5/c31-29(32,33)20-3-1-19(2-4-20)17-42-18-25(39-28(45)37-21-5-11-24(12-6-21)48-30(34,35)36)38-26(42)27(44)41-15-13-40(14-16-41)22-7-9-23(10-8-22)43(46)47/h1-12,18,46H,13-17H2,(H2,37,39,45)/q-1
• InChIKey: UKIUNEKLMLYLGC-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 138.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 143282280) is 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(C(=O)N2CCN(c3ccc(N([O-])O)cc3)CC2)n1.

What is the InChIKey of 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is UKIUNEKLMLYLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N7O5/c31-29(32,33)20-3-1-19(2-4-20)17-42-18-25(39-28(45)37-21-5-11-24(12-6-21)48-30(34,35)36)38-26(42)27(44)41-15-13-40(14-16-41)22-7-9-23(10-8-22)43(46)47/h1-12,18,46H,13-17H2,(H2,37,39,45)/q-1.

What are the key properties of 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 678.57 g/mol, XLogP of 6.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 143282280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).