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

C29H32F3NO6S — CID 66672788

IUPAC1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31NO4S.C2HF3O2/c1-31-25-9-3-21(4-10-25)19-28-17-15-22(16-18-28)20-32-26-11-5-23(6-12-26)24-7-13-27(14-8-24)33(2,29)30;3-2(4,5)1(6)7/h3-14,22H,15-20H2,1-2H3;(H,6,7)
InChIKeyYERJTCIHOXXMNY-UHFFFAOYSA-N
MW579.64 g/mol
LogP5.69
Rot. Bonds8

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

1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 66672788) has the molecular formula C29H32F3NO6S and a molecular weight of 579.64 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID66672788
Molecular FormulaC29H32F3NO6S
Molecular Weight579.64 g/mol
Exact Mass579.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31NO4S.C2HF3O2/c1-31-25-9-3-21(4-10-25)19-28-17-15-22(16-18-28)20-32-26-11-5-23(6-12-26)24-7-13-27(14-8-24)33(2,29)30;3-2(4,5)1(6)7/h3-14,22H,15-20H2,1-2H3;(H,6,7)
InChIKeyYERJTCIHOXXMNY-UHFFFAOYSA-N
XLogP5.69
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (CID 66672788) is 1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is YERJTCIHOXXMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S.C2HF3O2/c1-31-25-9-3-21(4-10-25)19-28-17-15-22(16-18-28)20-32-26-11-5-23(6-12-26)24-7-13-27(14-8-24)33(2,29)30;3-2(4,5)1(6)7/h3-14,22H,15-20H2,1-2H3;(H,6,7).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 579.64 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66672788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).