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

C23H27F3N2O5 — CID 155838925

IUPAC1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CC[C@@H](OCc2ccccn2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O3.C2HF3O2/c1-25-16-21(24)23-12-10-20(26-15-19-9-5-6-11-22-19)18(14-23)13-17-7-3-2-4-8-17;3-2(4,5)1(6)7/h2-9,11,18,20H,10,12-16H2,1H3;(H,6,7)/t18-,20+;/m0./s1
InChIKeyGDSDZVYGMGJFRC-VKLKMBQZSA-N
MW468.47 g/mol
LogP3.34
Rot. Bonds7

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

1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155838925) has the molecular formula C23H27F3N2O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is 1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155838925
Molecular FormulaC23H27F3N2O5
Molecular Weight468.47 g/mol
Exact Mass468.19
IUPAC Name1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CC[C@@H](OCc2ccccn2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O3.C2HF3O2/c1-25-16-21(24)23-12-10-20(26-15-19-9-5-6-11-22-19)18(14-23)13-17-7-3-2-4-8-17;3-2(4,5)1(6)7/h2-9,11,18,20H,10,12-16H2,1H3;(H,6,7)/t18-,20+;/m0./s1
InChIKeyGDSDZVYGMGJFRC-VKLKMBQZSA-N
XLogP3.34
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Donormil
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[4-(2-Benzhydryloxy-acetyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
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Methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)
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1-(4-Benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid
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1-[2-[(2-Chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
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(NE)-N-[[1-[2-[2-(4-benzhydryloxypiperidin-1-yl)ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine;2,2,2-trifluoroacetate
CID 136030611

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 155838925) is 1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CC[C@@H](OCc2ccccn2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GDSDZVYGMGJFRC-VKLKMBQZSA-N. The full InChI is InChI=1S/C21H26N2O3.C2HF3O2/c1-25-16-21(24)23-12-10-20(26-15-19-9-5-6-11-22-19)18(14-23)13-17-7-3-2-4-8-17;3-2(4,5)1(6)7/h2-9,11,18,20H,10,12-16H2,1H3;(H,6,7)/t18-,20+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[(3S,4R)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.47 g/mol, XLogP of 3.34, 7 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-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).