5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile

C22H17F3N4O — CID 170313311

IUPAC5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(-c2ccccc2)ccc1N1CCC(Oc2ccc(C(F)(F)F)nn2)C1
InChIInChI=1S/C22H17F3N4O/c23-22(24,25)20-8-9-21(28-27-20)30-18-10-11-29(14-18)19-7-6-16(12-17(19)13-26)15-4-2-1-3-5-15/h1-9,12,18H,10-11,14H2
InChIKeyWWFRVZIPSIJMNB-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.69
Rot. Bonds4

About 5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile

5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile (PubChem CID 170313311) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is 5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile
PubChem CID170313311
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(-c2ccccc2)ccc1N1CCC(Oc2ccc(C(F)(F)F)nn2)C1
InChIInChI=1S/C22H17F3N4O/c23-22(24,25)20-8-9-21(28-27-20)30-18-10-11-29(14-18)19-7-6-16(12-17(19)13-26)15-4-2-1-3-5-15/h1-9,12,18H,10-11,14H2
InChIKeyWWFRVZIPSIJMNB-UHFFFAOYSA-N
XLogP4.69
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile (CID 170313311) is 5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile is N#Cc1cc(-c2ccccc2)ccc1N1CCC(Oc2ccc(C(F)(F)F)nn2)C1.
What is the InChIKey of 5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile?
The InChIKey is WWFRVZIPSIJMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c23-22(24,25)20-8-9-21(28-27-20)30-18-10-11-29(14-18)19-7-6-16(12-17(19)13-26)15-4-2-1-3-5-15/h1-9,12,18H,10-11,14H2.
What are the key properties of 5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile?
5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile has a molecular weight of 410.40 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 170313311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).