4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile

C20H13F3N2O — CID 56669055

IUPAC4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(C(O)(c2ccc(C(F)(F)F)cc2)c2cccnc2)cc1
InChIInChI=1S/C20H13F3N2O/c21-20(22,23)17-9-7-16(8-10-17)19(26,18-2-1-11-25-13-18)15-5-3-14(12-24)4-6-15/h1-11,13,26H
InChIKeyODAQPSNHACWALW-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.26
Rot. Bonds3

About 4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile

4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile (PubChem CID 56669055) has the molecular formula C20H13F3N2O and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile
PubChem CID56669055
Molecular FormulaC20H13F3N2O
Molecular Weight354.33 g/mol
Exact Mass354.10
IUPAC Name4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(C(O)(c2ccc(C(F)(F)F)cc2)c2cccnc2)cc1
InChIInChI=1S/C20H13F3N2O/c21-20(22,23)17-9-7-16(8-10-17)19(26,18-2-1-11-25-13-18)15-5-3-14(12-24)4-6-15/h1-11,13,26H
InChIKeyODAQPSNHACWALW-UHFFFAOYSA-N
XLogP4.26
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile (CID 56669055) is 4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile is N#Cc1ccc(C(O)(c2ccc(C(F)(F)F)cc2)c2cccnc2)cc1.
What is the InChIKey of 4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile?
The InChIKey is ODAQPSNHACWALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O/c21-20(22,23)17-9-7-16(8-10-17)19(26,18-2-1-11-25-13-18)15-5-3-14(12-24)4-6-15/h1-11,13,26H.
What are the key properties of 4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile?
4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile has a molecular weight of 354.33 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 56669055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).