2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid

C20H19F5N2O3 — CID 121446985

IUPAC2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccc(OCC(F)(F)F)n3)cc2F)CC1
InChIInChI=1S/C20H19F5N2O3/c21-14-9-13(16-2-1-3-17(26-16)30-11-20(23,24)25)10-15(22)19(14)27-6-4-12(5-7-27)8-18(28)29/h1-3,9-10,12H,4-8,11H2,(H,28,29)
InChIKeyNBQOJEWMONJSSN-UHFFFAOYSA-N
MW430.37 g/mol
LogP4.66
Rot. Bonds6

About 2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid

2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid (PubChem CID 121446985) has the molecular formula C20H19F5N2O3 and a molecular weight of 430.37 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
PubChem CID121446985
Molecular FormulaC20H19F5N2O3
Molecular Weight430.37 g/mol
Exact Mass430.13
IUPAC Name2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccc(OCC(F)(F)F)n3)cc2F)CC1
InChIInChI=1S/C20H19F5N2O3/c21-14-9-13(16-2-1-3-17(26-16)30-11-20(23,24)25)10-15(22)19(14)27-6-4-12(5-7-27)8-18(28)29/h1-3,9-10,12H,4-8,11H2,(H,28,29)
InChIKeyNBQOJEWMONJSSN-UHFFFAOYSA-N
XLogP4.66
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid (CID 121446985) is 2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cccc(OCC(F)(F)F)n3)cc2F)CC1.
What is the InChIKey of 2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid?
The InChIKey is NBQOJEWMONJSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O3/c21-14-9-13(16-2-1-3-17(26-16)30-11-20(23,24)25)10-15(22)19(14)27-6-4-12(5-7-27)8-18(28)29/h1-3,9-10,12H,4-8,11H2,(H,28,29).
What are the key properties of 2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid?
2-[1-[2,6-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid has a molecular weight of 430.37 g/mol, XLogP of 4.66, 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-difluoro-4-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121446985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).