1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid

C28H29F4NO5S — CID 66673397

IUPAC1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4cccc(F)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28FNO3S.C2HF3O2/c1-32(29,30)26-11-7-23(8-12-26)22-5-9-25(10-6-22)31-19-20-13-15-28(16-14-20)18-21-3-2-4-24(27)17-21;3-2(4,5)1(6)7/h2-12,17,20H,13-16,18-19H2,1H3;(H,6,7)
InChIKeyKWWSIEWWNKAGMI-UHFFFAOYSA-N
MW567.60 g/mol
LogP5.82
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid

1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 66673397) has the molecular formula C28H29F4NO5S and a molecular weight of 567.60 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID66673397
Molecular FormulaC28H29F4NO5S
Molecular Weight567.60 g/mol
Exact Mass567.17
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4cccc(F)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28FNO3S.C2HF3O2/c1-32(29,30)26-11-7-23(8-12-26)22-5-9-25(10-6-22)31-19-20-13-15-28(16-14-20)18-21-3-2-4-24(27)17-21;3-2(4,5)1(6)7/h2-12,17,20H,13-16,18-19H2,1H3;(H,6,7)
InChIKeyKWWSIEWWNKAGMI-UHFFFAOYSA-N
XLogP5.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (CID 66673397) is 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4cccc(F)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is KWWSIEWWNKAGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3S.C2HF3O2/c1-32(29,30)26-11-7-23(8-12-26)22-5-9-25(10-6-22)31-19-20-13-15-28(16-14-20)18-21-3-2-4-24(27)17-21;3-2(4,5)1(6)7/h2-12,17,20H,13-16,18-19H2,1H3;(H,6,7).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 567.60 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66673397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).