6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid

C21H20F3N3O3 — CID 71427003

IUPAC6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2c(OC3CCNCC3)ccc3cnccc23)ccn1
InChIInChI=1S/C19H19N3O.C2HF3O2/c1-2-18(23-16-5-10-21-11-6-16)19(14-3-8-20-9-4-14)17-7-12-22-13-15(1)17;3-2(4,5)1(6)7/h1-4,7-9,12-13,16,21H,5-6,10-11H2;(H,6,7)
InChIKeyRUGGHSPXQOHOKY-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.06
Rot. Bonds3

About 6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid

6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 71427003) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid
PubChem CID71427003
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2c(OC3CCNCC3)ccc3cnccc23)ccn1
InChIInChI=1S/C19H19N3O.C2HF3O2/c1-2-18(23-16-5-10-21-11-6-16)19(14-3-8-20-9-4-14)17-7-12-22-13-15(1)17;3-2(4,5)1(6)7/h1-4,7-9,12-13,16,21H,5-6,10-11H2;(H,6,7)
InChIKeyRUGGHSPXQOHOKY-UHFFFAOYSA-N
XLogP4.06
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid (CID 71427003) is 6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2c(OC3CCNCC3)ccc3cnccc23)ccn1.
What is the InChIKey of 6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is RUGGHSPXQOHOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C2HF3O2/c1-2-18(23-16-5-10-21-11-6-16)19(14-3-8-20-9-4-14)17-7-12-22-13-15(1)17;3-2(4,5)1(6)7/h1-4,7-9,12-13,16,21H,5-6,10-11H2;(H,6,7).
What are the key properties of 6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid?
6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-4-yloxy-5-pyridin-4-ylisoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71427003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).