1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C25H28F6N2O7 — CID 155843668

IUPAC1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(C[C@H]2CN(C(C)=O)CC[C@@H]2OCc2ccncc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O3.2C2HF3O2/c1-16(24)23-12-9-21(26-15-18-7-10-22-11-8-18)19(14-23)13-17-3-5-20(25-2)6-4-17;2*3-2(4,5)1(6)7/h3-8,10-11,19,21H,9,12-15H2,1-2H3;2*(H,6,7)/t19-,21-;;/m0../s1
InChIKeyOYWFLFGQIIXCPD-ANXDEKAJSA-N
MW582.49 g/mol
LogP4.35
Rot. Bonds6

About 1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843668) has the molecular formula C25H28F6N2O7 and a molecular weight of 582.49 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155843668
Molecular FormulaC25H28F6N2O7
Molecular Weight582.49 g/mol
Exact Mass582.18
IUPAC Name1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(C[C@H]2CN(C(C)=O)CC[C@@H]2OCc2ccncc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O3.2C2HF3O2/c1-16(24)23-12-9-21(26-15-18-7-10-22-11-8-18)19(14-23)13-17-3-5-20(25-2)6-4-17;2*3-2(4,5)1(6)7/h3-8,10-11,19,21H,9,12-15H2,1-2H3;2*(H,6,7)/t19-,21-;;/m0../s1
InChIKeyOYWFLFGQIIXCPD-ANXDEKAJSA-N
XLogP4.35
TPSA126.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-4-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97475456
(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155860599
4-[[(3R,4R)-3-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)piperidin-4-yl]oxymethyl]pyridine
CID 155876238
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171696381
(3S,4S)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 97422846
(3R,4S)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 125219086
[(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 124800344
(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
CID 155825543
1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155825888
4-[[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine
CID 97422462
(4-fluorophenyl)-[(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 124796757

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155843668) is 1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is COc1ccc(C[C@H]2CN(C(C)=O)CC[C@@H]2OCc2ccncc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OYWFLFGQIIXCPD-ANXDEKAJSA-N. The full InChI is InChI=1S/C21H26N2O3.2C2HF3O2/c1-16(24)23-12-9-21(26-15-18-7-10-22-11-8-18)19(14-23)13-17-3-5-20(25-2)6-4-17;2*3-2(4,5)1(6)7/h3-8,10-11,19,21H,9,12-15H2,1-2H3;2*(H,6,7)/t19-,21-;;/m0../s1.
What are the key properties of 1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).