4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile

C24H17ClF4N2O3 — CID 19743603

IUPAC4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile
SMILESCC(C)(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)C(C#N)c1ccccc1F
InChIInChI=1S/C24H17ClF4N2O3/c1-23(2,21(32)18(12-30)17-5-3-4-6-20(17)26)34-16-9-7-15(8-10-16)33-22-19(25)11-14(13-31-22)24(27,28)29/h3-11,13,18H,1-2H3
InChIKeyYDCZACBBFSTSNP-UHFFFAOYSA-N
MW492.86 g/mol
LogP6.72
Rot. Bonds7

About 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile

4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile (PubChem CID 19743603) has the molecular formula C24H17ClF4N2O3 and a molecular weight of 492.86 g/mol. Its IUPAC name is 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile
PubChem CID19743603
Molecular FormulaC24H17ClF4N2O3
Molecular Weight492.86 g/mol
Exact Mass492.09
IUPAC Name4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile
SMILESCC(C)(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)C(C#N)c1ccccc1F
InChIInChI=1S/C24H17ClF4N2O3/c1-23(2,21(32)18(12-30)17-5-3-4-6-20(17)26)34-16-9-7-15(8-10-16)33-22-19(25)11-14(13-31-22)24(27,28)29/h3-11,13,18H,1-2H3
InChIKeyYDCZACBBFSTSNP-UHFFFAOYSA-N
XLogP6.72
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.86
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile?
The IUPAC name of 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile (CID 19743603) is 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile?
The canonical SMILES for 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile is CC(C)(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)C(C#N)c1ccccc1F.
What is the InChIKey of 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile?
The InChIKey is YDCZACBBFSTSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF4N2O3/c1-23(2,21(32)18(12-30)17-5-3-4-6-20(17)26)34-16-9-7-15(8-10-16)33-22-19(25)11-14(13-31-22)24(27,28)29/h3-11,13,18H,1-2H3.
What are the key properties of 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile?
4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile has a molecular weight of 492.86 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 19743603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).