4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine

C26H28F4N2O2 — CID 56998474

IUPAC4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine
SMILESCC(OC1OCCN(CC#CCN2CCC2)C1c1ccc(F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F4N2O2/c1-19(21-6-4-7-22(18-21)26(28,29)30)34-25-24(20-8-10-23(27)11-9-20)32(16-17-33-25)15-3-2-12-31-13-5-14-31/h4,6-11,18-19,24-25H,5,12-17H2,1H3
InChIKeyZQBPZVMNIQMIJV-UHFFFAOYSA-N
MW476.51 g/mol
LogP5.03
Rot. Bonds6

About 4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine

4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine (PubChem CID 56998474) has the molecular formula C26H28F4N2O2 and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine.

Molecular Properties

Compound Name4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine
PubChem CID56998474
Molecular FormulaC26H28F4N2O2
Molecular Weight476.51 g/mol
Exact Mass476.21
IUPAC Name4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine
SMILESCC(OC1OCCN(CC#CCN2CCC2)C1c1ccc(F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F4N2O2/c1-19(21-6-4-7-22(18-21)26(28,29)30)34-25-24(20-8-10-23(27)11-9-20)32(16-17-33-25)15-3-2-12-31-13-5-14-31/h4,6-11,18-19,24-25H,5,12-17H2,1H3
InChIKeyZQBPZVMNIQMIJV-UHFFFAOYSA-N
XLogP5.03
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine?
The IUPAC name of 4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine (CID 56998474) is 4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine.
What is the SMILES notation for 4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine?
The canonical SMILES for 4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine is CC(OC1OCCN(CC#CCN2CCC2)C1c1ccc(F)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine?
The InChIKey is ZQBPZVMNIQMIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N2O2/c1-19(21-6-4-7-22(18-21)26(28,29)30)34-25-24(20-8-10-23(27)11-9-20)32(16-17-33-25)15-3-2-12-31-13-5-14-31/h4,6-11,18-19,24-25H,5,12-17H2,1H3.
What are the key properties of 4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine?
4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine has a molecular weight of 476.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine is sourced from PubChem (CID 56998474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).