4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide

C21H19F3N4O2 — CID 22142551

IUPAC4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCCOc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)16-3-1-4-17(13-16)30-12-2-10-26-20-27-11-9-18(28-20)14-5-7-15(8-6-14)19(25)29/h1,3-9,11,13H,2,10,12H2,(H2,25,29)(H,26,27,28)
InChIKeyRZKPZBVGGVBALV-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.14
Rot. Bonds8

About 4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide

4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide (PubChem CID 22142551) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide
PubChem CID22142551
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCCOc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)16-3-1-4-17(13-16)30-12-2-10-26-20-27-11-9-18(28-20)14-5-7-15(8-6-14)19(25)29/h1,3-9,11,13H,2,10,12H2,(H2,25,29)(H,26,27,28)
InChIKeyRZKPZBVGGVBALV-UHFFFAOYSA-N
XLogP4.14
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide (CID 22142551) is 4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide is NC(=O)c1ccc(-c2ccnc(NCCCOc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide?
The InChIKey is RZKPZBVGGVBALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)16-3-1-4-17(13-16)30-12-2-10-26-20-27-11-9-18(28-20)14-5-7-15(8-6-14)19(25)29/h1,3-9,11,13H,2,10,12H2,(H2,25,29)(H,26,27,28).
What are the key properties of 4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide?
4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide has a molecular weight of 416.40 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 22142551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).