3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid)

C18H20F6N4O4 — CID 154891173

IUPAC3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2CCCCN2Cc2ccn[nH]2)c1
InChIInChI=1S/C14H18N4.2C2HF3O2/c1-2-9-18(11-13-6-8-16-17-13)14(5-1)12-4-3-7-15-10-12;2*3-2(4,5)1(6)7/h3-4,6-8,10,14H,1-2,5,9,11H2,(H,16,17);2*(H,6,7)
InChIKeyFJGWJHFMYMPMHF-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.80
Rot. Bonds3

About 3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid)

3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891173) has the molecular formula C18H20F6N4O4 and a molecular weight of 470.37 g/mol. Its IUPAC name is 3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891173
Molecular FormulaC18H20F6N4O4
Molecular Weight470.37 g/mol
Exact Mass470.14
IUPAC Name3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2CCCCN2Cc2ccn[nH]2)c1
InChIInChI=1S/C14H18N4.2C2HF3O2/c1-2-9-18(11-13-6-8-16-17-13)14(5-1)12-4-3-7-15-10-12;2*3-2(4,5)1(6)7/h3-4,6-8,10,14H,1-2,5,9,11H2,(H,16,17);2*(H,6,7)
InChIKeyFJGWJHFMYMPMHF-UHFFFAOYSA-N
XLogP3.80
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 154891173) is 3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2CCCCN2Cc2ccn[nH]2)c1.
What is the InChIKey of 3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FJGWJHFMYMPMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.2C2HF3O2/c1-2-9-18(11-13-6-8-16-17-13)14(5-1)12-4-3-7-15-10-12;2*3-2(4,5)1(6)7/h3-4,6-8,10,14H,1-2,5,9,11H2,(H,16,17);2*(H,6,7).
What are the key properties of 3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid)?
3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 470.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).