2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide

C25H22F3N3O3 — CID 123697441

IUPAC2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide
SMILESCC(C)Cc1cc(-c2cccc(C(O)C(N)=O)n2)ccc1Oc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C25H22F3N3O3/c1-14(2)10-16-11-15(20-4-3-5-21(31-20)23(32)24(30)33)6-9-22(16)34-18-7-8-19(25(26,27)28)17(12-18)13-29/h3-9,11-12,14,23,32H,10H2,1-2H3,(H2,30,33)
InChIKeyQPLSCMREETUZHE-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.15
Rot. Bonds7

About 2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide

2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide (PubChem CID 123697441) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide.

Molecular Properties

Compound Name2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide
PubChem CID123697441
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide
SMILESCC(C)Cc1cc(-c2cccc(C(O)C(N)=O)n2)ccc1Oc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C25H22F3N3O3/c1-14(2)10-16-11-15(20-4-3-5-21(31-20)23(32)24(30)33)6-9-22(16)34-18-7-8-19(25(26,27)28)17(12-18)13-29/h3-9,11-12,14,23,32H,10H2,1-2H3,(H2,30,33)
InChIKeyQPLSCMREETUZHE-UHFFFAOYSA-N
XLogP5.15
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide?
The IUPAC name of 2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide (CID 123697441) is 2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide.
What is the SMILES notation for 2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide?
The canonical SMILES for 2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide is CC(C)Cc1cc(-c2cccc(C(O)C(N)=O)n2)ccc1Oc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide?
The InChIKey is QPLSCMREETUZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-14(2)10-16-11-15(20-4-3-5-21(31-20)23(32)24(30)33)6-9-22(16)34-18-7-8-19(25(26,27)28)17(12-18)13-29/h3-9,11-12,14,23,32H,10H2,1-2H3,(H2,30,33).
What are the key properties of 2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide?
2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide has a molecular weight of 469.46 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]-3-(2-methylpropyl)phenyl]-2-pyridinyl]-2-hydroxyacetamide is sourced from PubChem (CID 123697441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).