4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile

C24H20F3N3O2 — CID 156814665

IUPAC4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(N3CCC(Oc4ccc(C(F)(F)F)cn4)C3)c(CO)c2)cc1
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)20-6-8-23(29-13-20)32-21-9-10-30(14-21)22-7-5-18(11-19(22)15-31)17-3-1-16(12-28)2-4-17/h1-8,11,13,21,31H,9-10,14-15H2
InChIKeyRPERURJISJWFKI-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.79
Rot. Bonds5

About 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile

4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile (PubChem CID 156814665) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile
PubChem CID156814665
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(N3CCC(Oc4ccc(C(F)(F)F)cn4)C3)c(CO)c2)cc1
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)20-6-8-23(29-13-20)32-21-9-10-30(14-21)22-7-5-18(11-19(22)15-31)17-3-1-16(12-28)2-4-17/h1-8,11,13,21,31H,9-10,14-15H2
InChIKeyRPERURJISJWFKI-UHFFFAOYSA-N
XLogP4.79
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile (CID 156814665) is 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(N3CCC(Oc4ccc(C(F)(F)F)cn4)C3)c(CO)c2)cc1.
What is the InChIKey of 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile?
The InChIKey is RPERURJISJWFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c25-24(26,27)20-6-8-23(29-13-20)32-21-9-10-30(14-21)22-7-5-18(11-19(22)15-31)17-3-1-16(12-28)2-4-17/h1-8,11,13,21,31H,9-10,14-15H2.
What are the key properties of 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile?
4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile has a molecular weight of 439.44 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 156814665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).