1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea

C32H43F7N4O4Si — CID 72535256

About 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea

1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 72535256) has the molecular formula C32H43F7N4O4Si and a molecular weight of 708.79 g/mol. Its IUPAC name is 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea
• PubChem CID: 72535256
• Molecular Formula: C32H43F7N4O4Si
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.29
• IUPAC Name: 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea
• SMILES: CCC(CO)NC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
• InChI: InChI=1S/C32H43F7N4O4Si/c1-7-24(20-44)40-28(46)41-26-13-10-22(18-25(26)33)27(45)43-16-14-42(15-17-43)19-21-8-11-23(12-9-21)30(31(34,35)36,32(37,38)39)47-48(5,6)29(2,3)4/h8-13,18,24,44H,7,14-17,19-20H2,1-6H3,(H2,40,41,46)
• InChIKey: LFIQNVULGORSLV-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea?

The IUPAC name of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea (CID 72535256) is 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea.

What is the SMILES notation for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea?

The canonical SMILES for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.

What is the InChIKey of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea?

The InChIKey is LFIQNVULGORSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F7N4O4Si/c1-7-24(20-44)40-28(46)41-26-13-10-22(18-25(26)33)27(45)43-16-14-42(15-17-43)19-21-8-11-23(12-9-21)30(31(34,35)36,32(37,38)39)47-48(5,6)29(2,3)4/h8-13,18,24,44H,7,14-17,19-20H2,1-6H3,(H2,40,41,46).

What are the key properties of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea?

1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 708.79 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 72535256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).