3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid

C28H28F3NO3S — CID 11656487

IUPAC3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc(COc3ccc(Sc4ccccc4)c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C28H28F3NO3S/c29-28(30,31)25-18-23(10-11-26(25)36-24-4-2-1-3-5-24)35-19-20-6-8-21(9-7-20)22-12-15-32(16-13-22)17-14-27(33)34/h1-11,18,22H,12-17,19H2,(H,33,34)
InChIKeyODLZMYHCAFVKRA-UHFFFAOYSA-N
MW515.60 g/mol
LogP7.09
Rot. Bonds9

About 3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid

3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid (PubChem CID 11656487) has the molecular formula C28H28F3NO3S and a molecular weight of 515.60 g/mol. Its IUPAC name is 3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid
PubChem CID11656487
Molecular FormulaC28H28F3NO3S
Molecular Weight515.60 g/mol
Exact Mass515.17
IUPAC Name3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc(COc3ccc(Sc4ccccc4)c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C28H28F3NO3S/c29-28(30,31)25-18-23(10-11-26(25)36-24-4-2-1-3-5-24)35-19-20-6-8-21(9-7-20)22-12-15-32(16-13-22)17-14-27(33)34/h1-11,18,22H,12-17,19H2,(H,33,34)
InChIKeyODLZMYHCAFVKRA-UHFFFAOYSA-N
XLogP7.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid (CID 11656487) is 3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(c2ccc(COc3ccc(Sc4ccccc4)c(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid?
The InChIKey is ODLZMYHCAFVKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO3S/c29-28(30,31)25-18-23(10-11-26(25)36-24-4-2-1-3-5-24)35-19-20-6-8-21(9-7-20)22-12-15-32(16-13-22)17-14-27(33)34/h1-11,18,22H,12-17,19H2,(H,33,34).
What are the key properties of 3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid?
3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid has a molecular weight of 515.60 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[4-phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 11656487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).