2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate

C22H27F2N3O4 — CID 66968076

IUPAC2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate
SMILESCC(=O)[O-].O=C(O)Cc1ccc(-c2ccc(NCC[NH+]3CCC(F)(F)CC3)nc2)cc1
InChIInChI=1S/C20H23F2N3O2.C2H4O2/c21-20(22)7-10-25(11-8-20)12-9-23-18-6-5-17(14-24-18)16-3-1-15(2-4-16)13-19(26)27;1-2(3)4/h1-6,14H,7-13H2,(H,23,24)(H,26,27);1H3,(H,3,4)
InChIKeyAJHSMKOASPVXLK-UHFFFAOYSA-N
MW435.47 g/mol
LogP0.86
Rot. Bonds7

About 2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate

2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate (PubChem CID 66968076) has the molecular formula C22H27F2N3O4 and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate.

Molecular Properties

Compound Name2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate
PubChem CID66968076
Molecular FormulaC22H27F2N3O4
Molecular Weight435.47 g/mol
Exact Mass435.20
IUPAC Name2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate
SMILESCC(=O)[O-].O=C(O)Cc1ccc(-c2ccc(NCC[NH+]3CCC(F)(F)CC3)nc2)cc1
InChIInChI=1S/C20H23F2N3O2.C2H4O2/c21-20(22)7-10-25(11-8-20)12-9-23-18-6-5-17(14-24-18)16-3-1-15(2-4-16)13-19(26)27;1-2(3)4/h1-6,14H,7-13H2,(H,23,24)(H,26,27);1H3,(H,3,4)
InChIKeyAJHSMKOASPVXLK-UHFFFAOYSA-N
XLogP0.86
TPSA106.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate?
The IUPAC name of 2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate (CID 66968076) is 2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate.
What is the SMILES notation for 2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate?
The canonical SMILES for 2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate is CC(=O)[O-].O=C(O)Cc1ccc(-c2ccc(NCC[NH+]3CCC(F)(F)CC3)nc2)cc1.
What is the InChIKey of 2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate?
The InChIKey is AJHSMKOASPVXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2.C2H4O2/c21-20(22)7-10-25(11-8-20)12-9-23-18-6-5-17(14-24-18)16-3-1-15(2-4-16)13-19(26)27;1-2(3)4/h1-6,14H,7-13H2,(H,23,24)(H,26,27);1H3,(H,3,4).
What are the key properties of 2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate?
2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate has a molecular weight of 435.47 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(4,4-difluoropiperidin-1-ium-1-yl)ethylamino]-3-pyridinyl]phenyl]acetic acid acetate is sourced from PubChem (CID 66968076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).