3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine

C22H19F3N8O — CID 57399577

IUPAC3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine
SMILESFC(F)(F)c1ccccc1OC1CCN(c2ccc(-c3cncc(-c4nn[nH]n4)c3)nn2)CC1
InChIInChI=1S/C22H19F3N8O/c23-22(24,25)17-3-1-2-4-19(17)34-16-7-9-33(10-8-16)20-6-5-18(27-28-20)14-11-15(13-26-12-14)21-29-31-32-30-21/h1-6,11-13,16H,7-10H2,(H,29,30,31,32)
InChIKeyDLLMJHMAIDPLNQ-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.79
Rot. Bonds5

About 3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine

3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine (PubChem CID 57399577) has the molecular formula C22H19F3N8O and a molecular weight of 468.44 g/mol. Its IUPAC name is 3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine.

Molecular Properties

Compound Name3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine
PubChem CID57399577
Molecular FormulaC22H19F3N8O
Molecular Weight468.44 g/mol
Exact Mass468.16
IUPAC Name3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine
SMILESFC(F)(F)c1ccccc1OC1CCN(c2ccc(-c3cncc(-c4nn[nH]n4)c3)nn2)CC1
InChIInChI=1S/C22H19F3N8O/c23-22(24,25)17-3-1-2-4-19(17)34-16-7-9-33(10-8-16)20-6-5-18(27-28-20)14-11-15(13-26-12-14)21-29-31-32-30-21/h1-6,11-13,16H,7-10H2,(H,29,30,31,32)
InChIKeyDLLMJHMAIDPLNQ-UHFFFAOYSA-N
XLogP3.79
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine?
The IUPAC name of 3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine (CID 57399577) is 3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine.
What is the SMILES notation for 3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine?
The canonical SMILES for 3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine is FC(F)(F)c1ccccc1OC1CCN(c2ccc(-c3cncc(-c4nn[nH]n4)c3)nn2)CC1.
What is the InChIKey of 3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine?
The InChIKey is DLLMJHMAIDPLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8O/c23-22(24,25)17-3-1-2-4-19(17)34-16-7-9-33(10-8-16)20-6-5-18(27-28-20)14-11-15(13-26-12-14)21-29-31-32-30-21/h1-6,11-13,16H,7-10H2,(H,29,30,31,32).
What are the key properties of 3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine?
3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine has a molecular weight of 468.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine is sourced from PubChem (CID 57399577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).