2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde

C24H21F3N2O3 — CID 166683212

IUPAC2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde
SMILESO=CCOc1cc(-c2ccccc2)ccc1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)19-7-9-23(28-15-19)32-20-10-11-29(16-20)21-8-6-18(14-22(21)31-13-12-30)17-4-2-1-3-5-17/h1-9,12,14-15,20H,10-11,13,16H2
InChIKeyYGVAJIGQAMPKHA-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.00
Rot. Bonds7

About 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde

2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde (PubChem CID 166683212) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde
PubChem CID166683212
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde
SMILESO=CCOc1cc(-c2ccccc2)ccc1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)19-7-9-23(28-15-19)32-20-10-11-29(16-20)21-8-6-18(14-22(21)31-13-12-30)17-4-2-1-3-5-17/h1-9,12,14-15,20H,10-11,13,16H2
InChIKeyYGVAJIGQAMPKHA-UHFFFAOYSA-N
XLogP5.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde?
The IUPAC name of 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde (CID 166683212) is 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde.
What is the SMILES notation for 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde?
The canonical SMILES for 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde is O=CCOc1cc(-c2ccccc2)ccc1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde?
The InChIKey is YGVAJIGQAMPKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c25-24(26,27)19-7-9-23(28-15-19)32-20-10-11-29(16-20)21-8-6-18(14-22(21)31-13-12-30)17-4-2-1-3-5-17/h1-9,12,14-15,20H,10-11,13,16H2.
What are the key properties of 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde?
2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde has a molecular weight of 442.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde is sourced from PubChem (CID 166683212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).