[2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

C20H21F3N2O4 — CID 72737762

IUPAC[2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC(CCc2ccccc2)C1
InChIInChI=1S/C18H20N2O2.C2HF3O2/c21-18(16-7-4-10-19-13-16)20-11-12-22-17(14-20)9-8-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-7,10,13,17H,8-9,11-12,14H2;(H,6,7)
InChIKeyINHVIYZDEDMSHU-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.19
Rot. Bonds4

About [2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

[2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 72737762) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is [2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID72737762
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name[2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC(CCc2ccccc2)C1
InChIInChI=1S/C18H20N2O2.C2HF3O2/c21-18(16-7-4-10-19-13-16)20-11-12-22-17(14-20)9-8-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-7,10,13,17H,8-9,11-12,14H2;(H,6,7)
InChIKeyINHVIYZDEDMSHU-UHFFFAOYSA-N
XLogP3.19
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Oxo-2-phenyl-acetyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 15380464
[4-(3-Phenyl-propyl)-piperazin-1-yl]-pyridin-3-yl-methanone
CID 655471
[4-(3-Fluoro-benzyl)-piperazin-1-yl]-pyridin-3-yl-methanone
CID 11948885
Ethyl 2-methyl-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 49786819
3-[({2-[(Phenylacetyl)oxy]ethyl}amino)carbonyl]pyridinium chloride
CID 2830247
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 9821223
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 12050235
[6-[2-(3-Fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 70789089
US11807646, Example 136
CID 146627527
Nicotinamide, N-(2-hydroxyethyl)-N-(alpha-methylphenethyl)-
CID 214200
3-Pyridinecarboxylic acid, 2-((phenylmethyl)(3-pyridinylcarbonyl)amino)ethyl ester
CID 3052987
2-Nicotinoylaminoethyl phenylacetate
CID 2129508

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 72737762) is [2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC(CCc2ccccc2)C1.
What is the InChIKey of [2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is INHVIYZDEDMSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.C2HF3O2/c21-18(16-7-4-10-19-13-16)20-11-12-22-17(14-20)9-8-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-7,10,13,17H,8-9,11-12,14H2;(H,6,7).
What are the key properties of [2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
[2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 410.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72737762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).