1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

C25H35F2N5O3 — CID 91452258

About 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 91452258) has the molecular formula C25H35F2N5O3 and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
• PubChem CID: 91452258
• Molecular Formula: C25H35F2N5O3
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.27
• IUPAC Name: 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
• SMILES: CN1CCC(=NC(=O)NC(C(=O)N2CCC(O)CC2)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C25H35F2N5O3/c1-25(2,3)22(23(34)32-11-7-16(33)8-12-32)30-24(35)29-20-9-10-31(4)14-17(20)21(28)15-5-6-18(26)19(27)13-15/h5-6,13,16,22,33H,7-12,14,28H2,1-4H3,(H,30,35)
• InChIKey: MDJRYWFFDFOIDJ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 111.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 91452258) is 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is CN1CCC(=NC(=O)NC(C(=O)N2CCC(O)CC2)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

The InChIKey is MDJRYWFFDFOIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O3/c1-25(2,3)22(23(34)32-11-7-16(33)8-12-32)30-24(35)29-20-9-10-31(4)14-17(20)21(28)15-5-6-18(26)19(27)13-15/h5-6,13,16,22,33H,7-12,14,28H2,1-4H3,(H,30,35).

What are the key properties of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 491.58 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 91452258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).