2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid

C15H16Cl2F3NO3S — CID 89006817

IUPAC2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCCN1Sc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H16Cl2F3NO3S/c16-11-5-9(15(18,19)20)6-12(17)14(11)25-21-4-2-1-3-10(21)7-24-8-13(22)23/h5-6,10H,1-4,7-8H2,(H,22,23)
InChIKeyVCZRHBMYFHVJAJ-UHFFFAOYSA-N
MW418.26 g/mol
LogP4.97
Rot. Bonds6

About 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid

2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid (PubChem CID 89006817) has the molecular formula C15H16Cl2F3NO3S and a molecular weight of 418.26 g/mol. Its IUPAC name is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid
PubChem CID89006817
Molecular FormulaC15H16Cl2F3NO3S
Molecular Weight418.26 g/mol
Exact Mass417.02
IUPAC Name2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCCN1Sc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H16Cl2F3NO3S/c16-11-5-9(15(18,19)20)6-12(17)14(11)25-21-4-2-1-3-10(21)7-24-8-13(22)23/h5-6,10H,1-4,7-8H2,(H,22,23)
InChIKeyVCZRHBMYFHVJAJ-UHFFFAOYSA-N
XLogP4.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid (CID 89006817) is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid is O=C(O)COCC1CCCCN1Sc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid?
The InChIKey is VCZRHBMYFHVJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2F3NO3S/c16-11-5-9(15(18,19)20)6-12(17)14(11)25-21-4-2-1-3-10(21)7-24-8-13(22)23/h5-6,10H,1-4,7-8H2,(H,22,23).
What are the key properties of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid?
2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid has a molecular weight of 418.26 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpiperidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 89006817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).