2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one

C23H25F5N6O — CID 153264876

About 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one

2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one (PubChem CID 153264876) has the molecular formula C23H25F5N6O and a molecular weight of 496.48 g/mol. Its IUPAC name is 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one
• PubChem CID: 153264876
• Molecular Formula: C23H25F5N6O
• Molecular Weight: 496.48 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one
• SMILES: C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)C1CNc1ncc(C(F)(F)F)cn1)c1ccccc1
• InChI: InChI=1S/C23H25F5N6O/c1-14-8-22(24,25)13-34(18(14)12-33-21-31-9-16(10-32-21)23(26,27)28)20(35)19(29)17(11-30-2)15-6-4-3-5-7-15/h3-7,9-11,14,18H,8,12-13,29H2,1-2H3,(H,31,32,33)/b19-17?,30-11+
• InChIKey: UQHNKSQYPLAABS-ZKROBLKNSA-N
• XLogP: 3.85
• TPSA: 96.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one?

The IUPAC name of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one (CID 153264876) is 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one.

What is the SMILES notation for 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one?

The canonical SMILES for 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one is C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)C1CNc1ncc(C(F)(F)F)cn1)c1ccccc1.

What is the InChIKey of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one?

The InChIKey is UQHNKSQYPLAABS-ZKROBLKNSA-N. The full InChI is InChI=1S/C23H25F5N6O/c1-14-8-22(24,25)13-34(18(14)12-33-21-31-9-16(10-32-21)23(26,27)28)20(35)19(29)17(11-30-2)15-6-4-3-5-7-15/h3-7,9-11,14,18H,8,12-13,29H2,1-2H3,(H,31,32,33)/b19-17?,30-11+.

What are the key properties of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one?

2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one has a molecular weight of 496.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one is sourced from PubChem (CID 153264876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).