1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea

C28H32F3N5O4 — CID 69111200

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea (PubChem CID 69111200) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea
• PubChem CID: 69111200
• Molecular Formula: C28H32F3N5O4
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.24
• IUPAC Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea
• SMILES: Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OC2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)cc1
• InChI: InChI=1S/C28H32F3N5O4/c1-27(2,3)23-17-24(35(4)34-23)33-26(38)32-18-9-11-19(12-10-18)39-20-13-15-36(16-14-20)25(37)21-7-5-6-8-22(21)40-28(29,30)31/h5-12,17,20H,13-16H2,1-4H3,(H2,32,33,38)
• InChIKey: CCUKQDYYOZHEJA-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea (CID 69111200) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OC2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)cc1.

What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea?

The InChIKey is CCUKQDYYOZHEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-27(2,3)23-17-24(35(4)34-23)33-26(38)32-18-9-11-19(12-10-18)39-20-13-15-36(16-14-20)25(37)21-7-5-6-8-22(21)40-28(29,30)31/h5-12,17,20H,13-16H2,1-4H3,(H2,32,33,38).

What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea?

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea has a molecular weight of 559.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 69111200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).