2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C22H20F3N3O3 — CID 57390767

IUPAC2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCCCOc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIInChI=1S/C22H20F3N3O3/c1-2-11-30-14-7-9-15(10-8-14)31-20-12-19(17(13-27-20)22(23,24)25)28-18-6-4-3-5-16(18)21(26)29/h3-10,12-13H,2,11H2,1H3,(H2,26,29)(H,27,28)
InChIKeyLJWSUGUZCIJVRS-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.52
Rot. Bonds8

About 2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 57390767) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID57390767
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCCCOc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIInChI=1S/C22H20F3N3O3/c1-2-11-30-14-7-9-15(10-8-14)31-20-12-19(17(13-27-20)22(23,24)25)28-18-6-4-3-5-16(18)21(26)29/h3-10,12-13H,2,11H2,1H3,(H2,26,29)(H,27,28)
InChIKeyLJWSUGUZCIJVRS-UHFFFAOYSA-N
XLogP5.52
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of 2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 57390767) is 2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for 2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for 2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CCCOc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is LJWSUGUZCIJVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-2-11-30-14-7-9-15(10-8-14)31-20-12-19(17(13-27-20)22(23,24)25)28-18-6-4-3-5-16(18)21(26)29/h3-10,12-13H,2,11H2,1H3,(H2,26,29)(H,27,28).
What are the key properties of 2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 431.41 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 57390767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).