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

C23H27F3N4O2 — CID 135581684

IUPAC4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C23H27F3N4O2/c1-30-11-8-18(9-12-30)32-21-7-5-17(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+
InChIKeyRUYKLYHEIHLGDA-NSCUHMNNSA-N
MW448.49 g/mol
LogP4.29
Rot. Bonds7

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

4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide (PubChem CID 135581684) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
PubChem CID135581684
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C23H27F3N4O2/c1-30-11-8-18(9-12-30)32-21-7-5-17(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+
InChIKeyRUYKLYHEIHLGDA-NSCUHMNNSA-N
XLogP4.29
TPSA94.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of 4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide (CID 135581684) is 4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for 4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The InChIKey is RUYKLYHEIHLGDA-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-30-11-8-18(9-12-30)32-21-7-5-17(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-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide has a molecular weight of 448.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 135581684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).