[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate

C24H20F3N3O3 — CID 54537664

IUPAC[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate
SMILESCC(C)C(Nc1c(F)cc(F)cc1F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C24H20F3N3O3/c1-14(2)22(30-23-17(26)11-15(25)12-18(23)27)24(31)33-20(13-28)19-9-6-10-21(29-19)32-16-7-4-3-5-8-16/h3-12,14,20,22,30H,1-2H3
InChIKeyZAYFQQZGMMVDIL-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.54
Rot. Bonds8

About [cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate

[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate (PubChem CID 54537664) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is [cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate.

Molecular Properties

Compound Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate
PubChem CID54537664
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate
SMILESCC(C)C(Nc1c(F)cc(F)cc1F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C24H20F3N3O3/c1-14(2)22(30-23-17(26)11-15(25)12-18(23)27)24(31)33-20(13-28)19-9-6-10-21(29-19)32-16-7-4-3-5-8-16/h3-12,14,20,22,30H,1-2H3
InChIKeyZAYFQQZGMMVDIL-UHFFFAOYSA-N
XLogP5.54
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate?
The IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate (CID 54537664) is [cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate.
What is the SMILES notation for [cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate?
The canonical SMILES for [cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate is CC(C)C(Nc1c(F)cc(F)cc1F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1.
What is the InChIKey of [cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate?
The InChIKey is ZAYFQQZGMMVDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-14(2)22(30-23-17(26)11-15(25)12-18(23)27)24(31)33-20(13-28)19-9-6-10-21(29-19)32-16-7-4-3-5-8-16/h3-12,14,20,22,30H,1-2H3.
What are the key properties of [cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate?
[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate has a molecular weight of 455.44 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(2,4,6-trifluoroanilino)butanoate is sourced from PubChem (CID 54537664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).