1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid

C28H29ClF3NO5S — CID 66673492

IUPAC1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4ccccc4Cl)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClNO3S.C2HF3O2/c1-32(29,30)25-12-8-22(9-13-25)21-6-10-24(11-7-21)31-19-20-14-16-28(17-15-20)18-23-4-2-3-5-26(23)27;3-2(4,5)1(6)7/h2-13,20H,14-19H2,1H3;(H,6,7)
InChIKeyOEZRCFIQKGBMJM-UHFFFAOYSA-N
MW584.06 g/mol
LogP6.33
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid

1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 66673492) has the molecular formula C28H29ClF3NO5S and a molecular weight of 584.06 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID66673492
Molecular FormulaC28H29ClF3NO5S
Molecular Weight584.06 g/mol
Exact Mass583.14
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4ccccc4Cl)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClNO3S.C2HF3O2/c1-32(29,30)25-12-8-22(9-13-25)21-6-10-24(11-7-21)31-19-20-14-16-28(17-15-20)18-23-4-2-3-5-26(23)27;3-2(4,5)1(6)7/h2-13,20H,14-19H2,1H3;(H,6,7)
InChIKeyOEZRCFIQKGBMJM-UHFFFAOYSA-N
XLogP6.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.06
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 90017093
1-[[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 90018618
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
CID 86638736
1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine
CID 142782102
N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide
CID 86663677
2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 59177746
5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-methylsulfonylpyridine
CID 72699940
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329
2-amino-N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]acetamide;dihydrochloride
CID 119879595
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66672619

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (CID 66673492) is 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4ccccc4Cl)CC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is OEZRCFIQKGBMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO3S.C2HF3O2/c1-32(29,30)25-12-8-22(9-13-25)21-6-10-24(11-7-21)31-19-20-14-16-28(17-15-20)18-23-4-2-3-5-26(23)27;3-2(4,5)1(6)7/h2-13,20H,14-19H2,1H3;(H,6,7).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 584.06 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66673492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).