2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid

C17H20F2N4O2 — CID 136555465

IUPAC2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCN2CCCC(c3ccc(F)c(F)c3)C2)nn1
InChIInChI=1S/C17H20F2N4O2/c18-15-4-3-12(8-16(15)19)13-2-1-6-22(9-13)7-5-14-10-23(21-20-14)11-17(24)25/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,24,25)
InChIKeyGNOURGKXWRELKK-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.06
Rot. Bonds6

About 2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid

2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid (PubChem CID 136555465) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid
PubChem CID136555465
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCN2CCCC(c3ccc(F)c(F)c3)C2)nn1
InChIInChI=1S/C17H20F2N4O2/c18-15-4-3-12(8-16(15)19)13-2-1-6-22(9-13)7-5-14-10-23(21-20-14)11-17(24)25/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,24,25)
InChIKeyGNOURGKXWRELKK-UHFFFAOYSA-N
XLogP2.06
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid (CID 136555465) is 2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CCN2CCCC(c3ccc(F)c(F)c3)C2)nn1.
What is the InChIKey of 2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid?
The InChIKey is GNOURGKXWRELKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c18-15-4-3-12(8-16(15)19)13-2-1-6-22(9-13)7-5-14-10-23(21-20-14)11-17(24)25/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,24,25).
What are the key properties of 2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid?
2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid has a molecular weight of 350.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(3,4-difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 136555465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).