N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide

C21H14F4N6O2S — CID 69225909

About N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide

N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide (PubChem CID 69225909) has the molecular formula C21H14F4N6O2S and a molecular weight of 490.44 g/mol. Its IUPAC name is N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide
• PubChem CID: 69225909
• Molecular Formula: C21H14F4N6O2S
• Molecular Weight: 490.44 g/mol
• Exact Mass: 490.08
• IUPAC Name: N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide
• SMILES: COc1cc(Nc2ccc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)ns3)cc2)ncn1
• InChI: InChI=1S/C21H14F4N6O2S/c1-33-17-9-16(26-10-27-17)28-13-5-2-11(3-6-13)19(32)30-20-29-18(31-34-20)12-4-7-15(22)14(8-12)21(23,24)25/h2-10H,1H3,(H,26,27,28)(H,29,30,31,32)
• InChIKey: BXVAXYYDHNESKL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide?

The IUPAC name of N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide (CID 69225909) is N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide?

The canonical SMILES for N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide is COc1cc(Nc2ccc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)ns3)cc2)ncn1.

What is the InChIKey of N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide?

The InChIKey is BXVAXYYDHNESKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6O2S/c1-33-17-9-16(26-10-27-17)28-13-5-2-11(3-6-13)19(32)30-20-29-18(31-34-20)12-4-7-15(22)14(8-12)21(23,24)25/h2-10H,1H3,(H,26,27,28)(H,29,30,31,32).

What are the key properties of N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide?

N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide has a molecular weight of 490.44 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 69225909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).