5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile

C24H20F3N3O — CID 170313355

IUPAC5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile
SMILESCc1ccccc1-c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)c(C#N)c1
InChIInChI=1S/C24H20F3N3O/c1-16-4-2-3-5-21(16)17-6-8-22(18(12-17)13-28)30-11-10-20(15-30)31-23-9-7-19(14-29-23)24(25,26)27/h2-9,12,14,20H,10-11,15H2,1H3
InChIKeyUJGWSQZHBDQZGB-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.61
Rot. Bonds4

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

5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile (PubChem CID 170313355) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is 5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile
PubChem CID170313355
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile
SMILESCc1ccccc1-c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)c(C#N)c1
InChIInChI=1S/C24H20F3N3O/c1-16-4-2-3-5-21(16)17-6-8-22(18(12-17)13-28)30-11-10-20(15-30)31-23-9-7-19(14-29-23)24(25,26)27/h2-9,12,14,20H,10-11,15H2,1H3
InChIKeyUJGWSQZHBDQZGB-UHFFFAOYSA-N
XLogP5.61
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile (CID 170313355) is 5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile is Cc1ccccc1-c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)c(C#N)c1.
What is the InChIKey of 5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile?
The InChIKey is UJGWSQZHBDQZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-16-4-2-3-5-21(16)17-6-8-22(18(12-17)13-28)30-11-10-20(15-30)31-23-9-7-19(14-29-23)24(25,26)27/h2-9,12,14,20H,10-11,15H2,1H3.
What are the key properties of 5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile?
5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile has a molecular weight of 423.44 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 170313355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).