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

C29H32F3NO5S — CID 66673206

IUPAC1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31NO3S.C2HF3O2/c1-21-4-3-5-23(18-21)19-28-16-14-22(15-17-28)20-31-26-10-6-24(7-11-26)25-8-12-27(13-9-25)32(2,29)30;3-2(4,5)1(6)7/h3-13,18,22H,14-17,19-20H2,1-2H3;(H,6,7)
InChIKeyATWPYEYHDFXERR-UHFFFAOYSA-N
MW563.64 g/mol
LogP5.99
Rot. Bonds7

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

1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 66673206) has the molecular formula C29H32F3NO5S and a molecular weight of 563.64 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID66673206
Molecular FormulaC29H32F3NO5S
Molecular Weight563.64 g/mol
Exact Mass563.20
IUPAC Name1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31NO3S.C2HF3O2/c1-21-4-3-5-23(18-21)19-28-16-14-22(15-17-28)20-31-26-10-6-24(7-11-26)25-8-12-27(13-9-25)32(2,29)30;3-2(4,5)1(6)7/h3-13,18,22H,14-17,19-20H2,1-2H3;(H,6,7)
InChIKeyATWPYEYHDFXERR-UHFFFAOYSA-N
XLogP5.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (CID 66673206) is 1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is ATWPYEYHDFXERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S.C2HF3O2/c1-21-4-3-5-23(18-21)19-28-16-14-22(15-17-28)20-31-26-10-6-24(7-11-26)25-8-12-27(13-9-25)32(2,29)30;3-2(4,5)1(6)7/h3-13,18,22H,14-17,19-20H2,1-2H3;(H,6,7).
What are the key properties of 1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 563.64 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66673206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).