4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C21H15F3N2O3 — CID 141325300

IUPAC4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(-c3cc([C@@H](O)CO)ccn3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O3/c22-21(23,24)17-9-13(11-25)1-6-20(17)29-16-4-2-14(3-5-16)18-10-15(7-8-26-18)19(28)12-27/h1-10,19,27-28H,12H2/t19-/m0/s1
InChIKeyBTENUNGJSVGDIO-IBGZPJMESA-N
MW400.36 g/mol
LogP4.46
Rot. Bonds5

About 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 141325300) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID141325300
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(-c3cc([C@@H](O)CO)ccn3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O3/c22-21(23,24)17-9-13(11-25)1-6-20(17)29-16-4-2-14(3-5-16)18-10-15(7-8-26-18)19(28)12-27/h1-10,19,27-28H,12H2/t19-/m0/s1
InChIKeyBTENUNGJSVGDIO-IBGZPJMESA-N
XLogP4.46
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 141325300) is 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(-c3cc([C@@H](O)CO)ccn3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is BTENUNGJSVGDIO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H15F3N2O3/c22-21(23,24)17-9-13(11-25)1-6-20(17)29-16-4-2-14(3-5-16)18-10-15(7-8-26-18)19(28)12-27/h1-10,19,27-28H,12H2/t19-/m0/s1.
What are the key properties of 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 400.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141325300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).