1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid

C28H28F5NO5S — CID 66673187

IUPAC1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4cc(F)ccc4F)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27F2NO3S.C2HF3O2/c1-33(30,31)25-9-4-21(5-10-25)20-2-7-24(8-3-20)32-18-19-12-14-29(15-13-19)17-22-16-23(27)6-11-26(22)28;3-2(4,5)1(6)7/h2-11,16,19H,12-15,17-18H2,1H3;(H,6,7)
InChIKeyQSERCNFKJIPFJE-UHFFFAOYSA-N
MW585.59 g/mol
LogP5.96
Rot. Bonds7

About 1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid

1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 66673187) has the molecular formula C28H28F5NO5S and a molecular weight of 585.59 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID66673187
Molecular FormulaC28H28F5NO5S
Molecular Weight585.59 g/mol
Exact Mass585.16
IUPAC Name1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4cc(F)ccc4F)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27F2NO3S.C2HF3O2/c1-33(30,31)25-9-4-21(5-10-25)20-2-7-24(8-3-20)32-18-19-12-14-29(15-13-19)17-22-16-23(27)6-11-26(22)28;3-2(4,5)1(6)7/h2-11,16,19H,12-15,17-18H2,1H3;(H,6,7)
InChIKeyQSERCNFKJIPFJE-UHFFFAOYSA-N
XLogP5.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (CID 66673187) is 1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4cc(F)ccc4F)CC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is QSERCNFKJIPFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO3S.C2HF3O2/c1-33(30,31)25-9-4-21(5-10-25)20-2-7-24(8-3-20)32-18-19-12-14-29(15-13-19)17-22-16-23(27)6-11-26(22)28;3-2(4,5)1(6)7/h2-11,16,19H,12-15,17-18H2,1H3;(H,6,7).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 585.59 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66673187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).