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

C31H36F3NO6S — CID 66673148

IUPAC4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35NO4S.C2HF3O2/c1-22(2)34-28-10-4-23(5-11-28)20-30-18-16-24(17-19-30)21-33-27-12-6-25(7-13-27)26-8-14-29(15-9-26)35(3,31)32;3-2(4,5)1(6)7/h4-15,22,24H,16-21H2,1-3H3;(H,6,7)
InChIKeyGJRNOKOUKLMYAP-UHFFFAOYSA-N
MW607.69 g/mol
LogP6.47
Rot. Bonds9

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

4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 66673148) has the molecular formula C31H36F3NO6S and a molecular weight of 607.69 g/mol. Its IUPAC name is 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID66673148
Molecular FormulaC31H36F3NO6S
Molecular Weight607.69 g/mol
Exact Mass607.22
IUPAC Name4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35NO4S.C2HF3O2/c1-22(2)34-28-10-4-23(5-11-28)20-30-18-16-24(17-19-30)21-33-27-12-6-25(7-13-27)26-8-14-29(15-9-26)35(3,31)32;3-2(4,5)1(6)7/h4-15,22,24H,16-21H2,1-3H3;(H,6,7)
InChIKeyGJRNOKOUKLMYAP-UHFFFAOYSA-N
XLogP6.47
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid (CID 66673148) is 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is GJRNOKOUKLMYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4S.C2HF3O2/c1-22(2)34-28-10-4-23(5-11-28)20-30-18-16-24(17-19-30)21-33-27-12-6-25(7-13-27)26-8-14-29(15-9-26)35(3,31)32;3-2(4,5)1(6)7/h4-15,22,24H,16-21H2,1-3H3;(H,6,7).
What are the key properties of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 607.69 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-[(4-propan-2-yloxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66673148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).