N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide

C25H28F4N8O — CID 154471026

About N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide

N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide (PubChem CID 154471026) has the molecular formula C25H28F4N8O and a molecular weight of 532.55 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide
• PubChem CID: 154471026
• Molecular Formula: C25H28F4N8O
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.23
• IUPAC Name: N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(NCCN(C)C)c(F)c(C(F)(F)F)c2)cc1N1C=C(c2cn[nH]c2C)NN1
• InChI: InChI=1S/C25H28F4N8O/c1-14-5-6-16(9-22(14)37-13-21(34-35-37)18-12-31-33-15(18)2)24(38)32-17-10-19(25(27,28)29)23(26)20(11-17)30-7-8-36(3)4/h5-6,9-13,30,34-35H,7-8H2,1-4H3,(H,31,33)(H,32,38)
• InChIKey: OTOWOINHRIBYPZ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 100.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide?

The IUPAC name of N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide (CID 154471026) is N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide.

What is the SMILES notation for N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide?

The canonical SMILES for N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide is Cc1ccc(C(=O)Nc2cc(NCCN(C)C)c(F)c(C(F)(F)F)c2)cc1N1C=C(c2cn[nH]c2C)NN1.

What is the InChIKey of N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide?

The InChIKey is OTOWOINHRIBYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N8O/c1-14-5-6-16(9-22(14)37-13-21(34-35-37)18-12-31-33-15(18)2)24(38)32-17-10-19(25(27,28)29)23(26)20(11-17)30-7-8-36(3)4/h5-6,9-13,30,34-35H,7-8H2,1-4H3,(H,31,33)(H,32,38).

What are the key properties of N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide?

N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide has a molecular weight of 532.55 g/mol, XLogP of 4.24, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-(5-methyl-1H-pyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide is sourced from PubChem (CID 154471026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).