1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea

C27H29F7N4O3 — CID 123588380

About 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea

1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 123588380) has the molecular formula C27H29F7N4O3 and a molecular weight of 590.54 g/mol. Its IUPAC name is 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 123588380
• Molecular Formula: C27H29F7N4O3
• Molecular Weight: 590.54 g/mol
• Exact Mass: 590.21
• IUPAC Name: 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: CC(=O)CC(N)=NC(=O)Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
• InChI: InChI=1S/C27H29F7N4O3/c1-16(39)12-23(35)37-24(40)36-22-7-4-19(14-21(22)28)13-17-8-10-38(11-9-17)15-18-2-5-20(6-3-18)25(41,26(29,30)31)27(32,33)34/h2-7,14,17,41H,8-13,15H2,1H3,(H3,35,36,37,40)
• InChIKey: UROGERITOUBUKZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 108.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea (CID 123588380) is 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea is CC(=O)CC(N)=NC(=O)Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.

What is the InChIKey of 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea?

The InChIKey is UROGERITOUBUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F7N4O3/c1-16(39)12-23(35)37-24(40)36-22-7-4-19(14-21(22)28)13-17-8-10-38(11-9-17)15-18-2-5-20(6-3-18)25(41,26(29,30)31)27(32,33)34/h2-7,14,17,41H,8-13,15H2,1H3,(H3,35,36,37,40).

What are the key properties of 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea?

1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 590.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 123588380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).