(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid

C22H32F3NO5 — CID 155825543

IUPAC(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C[C@H]2CN(CC3CCOCC3)CC[C@@H]2OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO3.C2HF3O2/c1-22-19-5-3-16(4-6-19)13-18-15-21(10-7-20(18)23-2)14-17-8-11-24-12-9-17;3-2(4,5)1(6)7/h3-6,17-18,20H,7-15H2,1-2H3;(H,6,7)/t18-,20-;/m0./s1
InChIKeyHYZYGMDDBRNYQW-MKSBGGEFSA-N
MW447.49 g/mol
LogP3.63
Rot. Bonds6

About (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid

(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 155825543) has the molecular formula C22H32F3NO5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID155825543
Molecular FormulaC22H32F3NO5
Molecular Weight447.49 g/mol
Exact Mass447.22
IUPAC Name(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C[C@H]2CN(CC3CCOCC3)CC[C@@H]2OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO3.C2HF3O2/c1-22-19-5-3-16(4-6-19)13-18-15-21(10-7-20(18)23-2)14-17-8-11-24-12-9-17;3-2(4,5)1(6)7/h3-6,17-18,20H,7-15H2,1-2H3;(H,6,7)/t18-,20-;/m0./s1
InChIKeyHYZYGMDDBRNYQW-MKSBGGEFSA-N
XLogP3.63
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine
CID 97422723
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171696381
(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 127021374
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
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 97422773
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
1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155843668
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 97422458
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid (CID 155825543) is (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid is COc1ccc(C[C@H]2CN(CC3CCOCC3)CC[C@@H]2OC)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is HYZYGMDDBRNYQW-MKSBGGEFSA-N. The full InChI is InChI=1S/C20H31NO3.C2HF3O2/c1-22-19-5-3-16(4-6-19)13-18-15-21(10-7-20(18)23-2)14-17-8-11-24-12-9-17;3-2(4,5)1(6)7/h3-6,17-18,20H,7-15H2,1-2H3;(H,6,7)/t18-,20-;/m0./s1.
What are the key properties of (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 447.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).