1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

C22H25F3N2O5 — CID 155825888

IUPAC1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CC[C@@H](Oc2cccnc2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-24-15-20(23)22-11-9-19(25-18-8-5-10-21-13-18)17(14-22)12-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-8,10,13,17,19H,9,11-12,14-15H2,1H3;(H,6,7)/t17-,19+;/m0./s1
InChIKeyNQPSMGLUCTZCST-JUOYHRLASA-N
MW454.45 g/mol
LogP3.20
Rot. Bonds6

About 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155825888) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155825888
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CC[C@@H](Oc2cccnc2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-24-15-20(23)22-11-9-19(25-18-8-5-10-21-13-18)17(14-22)12-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-8,10,13,17,19H,9,11-12,14-15H2,1H3;(H,6,7)/t17-,19+;/m0./s1
InChIKeyNQPSMGLUCTZCST-JUOYHRLASA-N
XLogP3.20
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone
CID 124788610
1-[(3R,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone
CID 124788609
1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one
CID 124798783
1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97484857
1-[(3S,4S)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97475456
1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155854364
1-[(3S,4S)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97476137
1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155843668
[(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 124800344
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 124793902
(2-methylcyclopropyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 56643224
1-(2-pyridin-3-yloxyacetyl)pyrrolidine-3-carboxylic acid
CID 119353905

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 155825888) is 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CC[C@@H](Oc2cccnc2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NQPSMGLUCTZCST-JUOYHRLASA-N. The full InChI is InChI=1S/C20H24N2O3.C2HF3O2/c1-24-15-20(23)22-11-9-19(25-18-8-5-10-21-13-18)17(14-22)12-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-8,10,13,17,19H,9,11-12,14-15H2,1H3;(H,6,7)/t17-,19+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).