2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid

C22H27F3N2O4 — CID 171696381

IUPAC2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C[C@H]2CN(Cc3ccccn3)CC[C@@H]2OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2.C2HF3O2/c1-23-19-8-6-16(7-9-19)13-17-14-22(12-10-20(17)24-2)15-18-5-3-4-11-21-18;3-2(4,5)1(6)7/h3-9,11,17,20H,10,12-15H2,1-2H3;(H,6,7)/t17-,20-;/m0./s1
InChIKeyUHVYAYOJAFBCPN-ZHXLSBKVSA-N
MW440.46 g/mol
LogP3.80
Rot. Bonds6

About 2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid

2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 171696381) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
PubChem CID171696381
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C[C@H]2CN(Cc3ccccn3)CC[C@@H]2OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2.C2HF3O2/c1-23-19-8-6-16(7-9-19)13-17-14-22(12-10-20(17)24-2)15-18-5-3-4-11-21-18;3-2(4,5)1(6)7/h3-9,11,17,20H,10,12-15H2,1-2H3;(H,6,7)/t17-,20-;/m0./s1
InChIKeyUHVYAYOJAFBCPN-ZHXLSBKVSA-N
XLogP3.80
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
CID 155825543
[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 97422477
4-[[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine
CID 97422462
3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155835426
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 97422773
2-[[(2S,3S)-3-ethoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697027
3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155830154
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155832176
4-[[(4S,4aS,7aS)-4-methoxy-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171695712
(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 97422458
3-[[(3R,4S)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 124797918

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid (CID 171696381) is 2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid is COc1ccc(C[C@H]2CN(Cc3ccccn3)CC[C@@H]2OC)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is UHVYAYOJAFBCPN-ZHXLSBKVSA-N. The full InChI is InChI=1S/C20H26N2O2.C2HF3O2/c1-23-19-8-6-16(7-9-19)13-17-14-22(12-10-20(17)24-2)15-18-5-3-4-11-21-18;3-2(4,5)1(6)7/h3-9,11,17,20H,10,12-15H2,1-2H3;(H,6,7)/t17-,20-;/m0./s1.
What are the key properties of 2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 440.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).