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

C29H29F6NO5S — CID 87100421

IUPAC4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28F3NO3S.C2HF3O2/c1-35(32,33)26-12-6-23(7-13-26)22-4-10-25(11-5-22)34-19-21-14-16-31(17-15-21)18-20-2-8-24(9-3-20)27(28,29)30;3-2(4,5)1(6)7/h2-13,21H,14-19H2,1H3;(H,6,7)
InChIKeyRIJNVBNJEIZMFN-UHFFFAOYSA-N
MW617.61 g/mol
LogP6.70
Rot. Bonds7

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

4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 87100421) has the molecular formula C29H29F6NO5S and a molecular weight of 617.61 g/mol. Its IUPAC name is 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID87100421
Molecular FormulaC29H29F6NO5S
Molecular Weight617.61 g/mol
Exact Mass617.17
IUPAC Name4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28F3NO3S.C2HF3O2/c1-35(32,33)26-12-6-23(7-13-26)22-4-10-25(11-5-22)34-19-21-14-16-31(17-15-21)18-20-2-8-24(9-3-20)27(28,29)30;3-2(4,5)1(6)7/h2-13,21H,14-19H2,1H3;(H,6,7)
InChIKeyRIJNVBNJEIZMFN-UHFFFAOYSA-N
XLogP6.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid (CID 87100421) is 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is RIJNVBNJEIZMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3S.C2HF3O2/c1-35(32,33)26-12-6-23(7-13-26)22-4-10-25(11-5-22)34-19-21-14-16-31(17-15-21)18-20-2-8-24(9-3-20)27(28,29)30;3-2(4,5)1(6)7/h2-13,21H,14-19H2,1H3;(H,6,7).
What are the key properties of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid?
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 617.61 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87100421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).