3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide

C19H14F4N4O2 — CID 19966999

IUPAC3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)c1
InChIInChI=1S/C19H14F4N4O2/c20-17(21)19(22,23)29-14-6-2-5-13(10-14)26-18-25-8-7-15(27-18)11-3-1-4-12(9-11)16(24)28/h1-10,17H,(H2,24,28)(H,25,26,27)
InChIKeyHTJHCSMRAKXFDU-UHFFFAOYSA-N
MW406.34 g/mol
LogP4.22
Rot. Bonds7

About 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide

3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide (PubChem CID 19966999) has the molecular formula C19H14F4N4O2 and a molecular weight of 406.34 g/mol. Its IUPAC name is 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide
PubChem CID19966999
Molecular FormulaC19H14F4N4O2
Molecular Weight406.34 g/mol
Exact Mass406.11
IUPAC Name3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)c1
InChIInChI=1S/C19H14F4N4O2/c20-17(21)19(22,23)29-14-6-2-5-13(10-14)26-18-25-8-7-15(27-18)11-3-1-4-12(9-11)16(24)28/h1-10,17H,(H2,24,28)(H,25,26,27)
InChIKeyHTJHCSMRAKXFDU-UHFFFAOYSA-N
XLogP4.22
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide (CID 19966999) is 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide is NC(=O)c1cccc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)c1.
What is the InChIKey of 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is HTJHCSMRAKXFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O2/c20-17(21)19(22,23)29-14-6-2-5-13(10-14)26-18-25-8-7-15(27-18)11-3-1-4-12(9-11)16(24)28/h1-10,17H,(H2,24,28)(H,25,26,27).
What are the key properties of 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide?
3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 406.34 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 19966999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).