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

C23H27F3N2O4 — CID 155854364

IUPAC1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CC[C@@H](OCc2ccncc2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2.C2HF3O2/c1-2-21(24)23-13-10-20(25-16-18-8-11-22-12-9-18)19(15-23)14-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-9,11-12,19-20H,2,10,13-16H2,1H3;(H,6,7)/t19-,20+;/m0./s1
InChIKeyGTEDFOOGOZNARL-CMXBXVFLSA-N
MW452.47 g/mol
LogP4.10
Rot. Bonds6

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

1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155854364) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155854364
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CC[C@@H](OCc2ccncc2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2.C2HF3O2/c1-2-21(24)23-13-10-20(25-16-18-8-11-22-12-9-18)19(15-23)14-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-9,11-12,19-20H,2,10,13-16H2,1H3;(H,6,7)/t19-,20+;/m0./s1
InChIKeyGTEDFOOGOZNARL-CMXBXVFLSA-N
XLogP4.10
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3S,4S)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97475456
1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155843668
1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97484857
1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155825888
1-[(3S,4S)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97476137
1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
CID 97477683
4-[[(3R,4R)-3-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)piperidin-4-yl]oxymethyl]pyridine
CID 155876238
1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one
CID 69058843
2-[[(2S,3S)-3-ethoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697027
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
ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one
CID 166100781

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 155854364) is 1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)N1CC[C@@H](OCc2ccncc2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is GTEDFOOGOZNARL-CMXBXVFLSA-N. The full InChI is InChI=1S/C21H26N2O2.C2HF3O2/c1-2-21(24)23-13-10-20(25-16-18-8-11-22-12-9-18)19(15-23)14-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-9,11-12,19-20H,2,10,13-16H2,1H3;(H,6,7)/t19-,20+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 452.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).