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

C27H29F3N2O4 — CID 156815424

IUPACmethoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde
SMILESCCOC.O=CCOc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H21F3N2O3.C3H8O/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;1-3-4-2/h1-9,12,14-15,20H,10-11,13,16H2;3H2,1-2H3/t20-;/m0./s1
InChIKeyIVBQEGHHNZUJIT-BDQAORGHSA-N
MW502.53 g/mol
LogP5.66
Rot. Bonds8

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

methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde (PubChem CID 156815424) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde.

Molecular Properties

Compound Namemethoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde
PubChem CID156815424
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Namemethoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde
SMILESCCOC.O=CCOc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H21F3N2O3.C3H8O/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;1-3-4-2/h1-9,12,14-15,20H,10-11,13,16H2;3H2,1-2H3/t20-;/m0./s1
InChIKeyIVBQEGHHNZUJIT-BDQAORGHSA-N
XLogP5.66
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde?
The IUPAC name of methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde (CID 156815424) is methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde.
What is the SMILES notation for methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde?
The canonical SMILES for methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde is CCOC.O=CCOc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde?
The InChIKey is IVBQEGHHNZUJIT-BDQAORGHSA-N. The full InChI is InChI=1S/C24H21F3N2O3.C3H8O/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;1-3-4-2/h1-9,12,14-15,20H,10-11,13,16H2;3H2,1-2H3/t20-;/m0./s1.
What are the key properties of methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde?
methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde has a molecular weight of 502.53 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde is sourced from PubChem (CID 156815424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).