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

C24H28F3N5O — CID 73437147

IUPAC3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C=CCNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C24H28F3N5O/c1-16(28)32-12-9-20(10-13-32)33-22-8-7-19(15-21(22)24(25,26)27)31-11-3-5-17-4-2-6-18(14-17)23(29)30/h2-8,14-15,20,28,31H,9-13H2,1H3,(H3,29,30)/b5-3?,28-16+
InChIKeyTYGCRUSCHGBIBW-QUZDELKSSA-N
MW459.52 g/mol
LogP4.96
Rot. Bonds7

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

3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide (PubChem CID 73437147) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
PubChem CID73437147
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C=CCNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C24H28F3N5O/c1-16(28)32-12-9-20(10-13-32)33-22-8-7-19(15-21(22)24(25,26)27)31-11-3-5-17-4-2-6-18(14-17)23(29)30/h2-8,14-15,20,28,31H,9-13H2,1H3,(H3,29,30)/b5-3?,28-16+
InChIKeyTYGCRUSCHGBIBW-QUZDELKSSA-N
XLogP4.96
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide (CID 73437147) is 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C=CCNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The InChIKey is TYGCRUSCHGBIBW-QUZDELKSSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-16(28)32-12-9-20(10-13-32)33-22-8-7-19(15-21(22)24(25,26)27)31-11-3-5-17-4-2-6-18(14-17)23(29)30/h2-8,14-15,20,28,31H,9-13H2,1H3,(H3,29,30)/b5-3?,28-16+.
What are the key properties of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide has a molecular weight of 459.52 g/mol, XLogP of 4.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 73437147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).