4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide

C23H27F3N4O4S — CID 135581665

About 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide

4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide (PubChem CID 135581665) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
• PubChem CID: 135581665
• Molecular Formula: C23H27F3N4O4S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.17
• IUPAC Name: 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(S(C)(=O)=O)CC3)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C23H27F3N4O4S/c1-35(32,33)30-11-8-18(9-12-30)34-21-7-5-17(14-19(21)23(24,25)26)29-10-2-3-15-13-16(22(27)28)4-6-20(15)31/h2-7,13-14,18,29,31H,8-12H2,1H3,(H3,27,28)/b3-2+
• InChIKey: CRUGEYOXRXIBLR-NSCUHMNNSA-N
• XLogP: 3.62
• TPSA: 128.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?

The IUPAC name of 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide (CID 135581665) is 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide.

What is the SMILES notation for 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?

The canonical SMILES for 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(S(C)(=O)=O)CC3)c(C(F)(F)F)c2)c1.

What is the InChIKey of 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?

The InChIKey is CRUGEYOXRXIBLR-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/c1-35(32,33)30-11-8-18(9-12-30)34-21-7-5-17(14-19(21)23(24,25)26)29-10-2-3-15-13-16(22(27)28)4-6-20(15)31/h2-7,13-14,18,29,31H,8-12H2,1H3,(H3,27,28)/b3-2+.

What are the key properties of 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?

4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide has a molecular weight of 512.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[(E)-3-[4-(1-methylsulfonylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 135581665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).