4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid

C43H51F3N2O9S2 — CID 118126167

IUPAC4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)CN1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1.CS(=O)(=O)c1ccc(-c2ccc(OCC3CCNCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27NO4S.C19H23NO3S.C2HF3O2/c1-17(24)15-23-13-11-18(12-14-23)16-27-21-7-3-19(4-8-21)20-5-9-22(10-6-20)28(2,25)26;1-24(21,22)19-8-4-17(5-9-19)16-2-6-18(7-3-16)23-14-15-10-12-20-13-11-15;3-2(4,5)1(6)7/h3-10,18H,11-16H2,1-2H3;2-9,15,20H,10-14H2,1H3;(H,6,7)
InChIKeyWWDDAKKWIILPNB-UHFFFAOYSA-N
MW861.01 g/mol
LogP7.21
Rot. Bonds12

About 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid

4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118126167) has the molecular formula C43H51F3N2O9S2 and a molecular weight of 861.01 g/mol. Its IUPAC name is 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118126167
Molecular FormulaC43H51F3N2O9S2
Molecular Weight861.01 g/mol
Exact Mass860.30
IUPAC Name4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)CN1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1.CS(=O)(=O)c1ccc(-c2ccc(OCC3CCNCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27NO4S.C19H23NO3S.C2HF3O2/c1-17(24)15-23-13-11-18(12-14-23)16-27-21-7-3-19(4-8-21)20-5-9-22(10-6-20)28(2,25)26;1-24(21,22)19-8-4-17(5-9-19)16-2-6-18(7-3-16)23-14-15-10-12-20-13-11-15;3-2(4,5)1(6)7/h3-10,18H,11-16H2,1-2H3;2-9,15,20H,10-14H2,1H3;(H,6,7)
InChIKeyWWDDAKKWIILPNB-UHFFFAOYSA-N
XLogP7.21
TPSA156.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.01
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid (CID 118126167) is 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid is CC(=O)CN1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1.CS(=O)(=O)c1ccc(-c2ccc(OCC3CCNCC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WWDDAKKWIILPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S.C19H23NO3S.C2HF3O2/c1-17(24)15-23-13-11-18(12-14-23)16-27-21-7-3-19(4-8-21)20-5-9-22(10-6-20)28(2,25)26;1-24(21,22)19-8-4-17(5-9-19)16-2-6-18(7-3-16)23-14-15-10-12-20-13-11-15;3-2(4,5)1(6)7/h3-10,18H,11-16H2,1-2H3;2-9,15,20H,10-14H2,1H3;(H,6,7).
What are the key properties of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid?
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 861.01 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;1-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]propan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118126167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).