3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide

C24H28F3N5O2 — CID 135581680

IUPAC3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C24H28F3N5O2/c1-15(28)32-11-8-19(9-12-32)34-22-7-5-18(14-20(22)24(25,26)27)31-10-2-3-16-13-17(23(29)30)4-6-21(16)33/h2-7,13-14,19,28,31,33H,8-12H2,1H3,(H3,29,30)/b3-2+,28-15+
InChIKeyWSZSQGHQATUDOF-FJHRZSSKSA-N
MW475.52 g/mol
LogP4.66
Rot. Bonds7

About 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide

3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide (PubChem CID 135581680) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
PubChem CID135581680
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C24H28F3N5O2/c1-15(28)32-11-8-19(9-12-32)34-22-7-5-18(14-20(22)24(25,26)27)31-10-2-3-16-13-17(23(29)30)4-6-21(16)33/h2-7,13-14,19,28,31,33H,8-12H2,1H3,(H3,29,30)/b3-2+,28-15+
InChIKeyWSZSQGHQATUDOF-FJHRZSSKSA-N
XLogP4.66
TPSA118.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.66
H-Bond Donors ≤ 55
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 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide (CID 135581680) is 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
The InChIKey is WSZSQGHQATUDOF-FJHRZSSKSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-15(28)32-11-8-19(9-12-32)34-22-7-5-18(14-20(22)24(25,26)27)31-10-2-3-16-13-17(23(29)30)4-6-21(16)33/h2-7,13-14,19,28,31,33H,8-12H2,1H3,(H3,29,30)/b3-2+,28-15+.
What are the key properties of 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide has a molecular weight of 475.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 135581680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).