4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid

C28H23F3N2O2S — CID 68876882

IUPAC4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Sc2cccc(-c3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)c2)CC1
InChIInChI=1S/C28H23F3N2O2S/c29-28(30,31)25-9-3-8-24-23(10-13-32-26(24)25)20-6-1-4-18(16-20)19-5-2-7-22(17-19)36-21-11-14-33(15-12-21)27(34)35/h1-10,13,16-17,21H,11-12,14-15H2,(H,34,35)
InChIKeySYMMIHXZHIGALN-UHFFFAOYSA-N
MW508.57 g/mol
LogP7.82
Rot. Bonds4

About 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid

4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid (PubChem CID 68876882) has the molecular formula C28H23F3N2O2S and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid
PubChem CID68876882
Molecular FormulaC28H23F3N2O2S
Molecular Weight508.57 g/mol
Exact Mass508.14
IUPAC Name4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Sc2cccc(-c3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)c2)CC1
InChIInChI=1S/C28H23F3N2O2S/c29-28(30,31)25-9-3-8-24-23(10-13-32-26(24)25)20-6-1-4-18(16-20)19-5-2-7-22(17-19)36-21-11-14-33(15-12-21)27(34)35/h1-10,13,16-17,21H,11-12,14-15H2,(H,34,35)
InChIKeySYMMIHXZHIGALN-UHFFFAOYSA-N
XLogP7.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid (CID 68876882) is 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid is O=C(O)N1CCC(Sc2cccc(-c3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)c2)CC1.
What is the InChIKey of 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid?
The InChIKey is SYMMIHXZHIGALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O2S/c29-28(30,31)25-9-3-8-24-23(10-13-32-26(24)25)20-6-1-4-18(16-20)19-5-2-7-22(17-19)36-21-11-14-33(15-12-21)27(34)35/h1-10,13,16-17,21H,11-12,14-15H2,(H,34,35).
What are the key properties of 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid?
4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid has a molecular weight of 508.57 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68876882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).