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

C26H29F3N8O — CID 162600485

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

3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 162600485) has the molecular formula C26H29F3N8O and a molecular weight of 526.57 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 162600485
• Molecular Formula: C26H29F3N8O
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.24
• IUPAC Name: 3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cc(NCCN(C)C)c(C)c(C(F)(F)F)c2)cc1N1C=C(c2cncnc2)NN1
• InChI: InChI=1S/C26H29F3N8O/c1-16-5-6-20(11-24(16)37-14-23(34-35-37)19-12-30-15-31-13-19)33-25(38)18-9-21(26(27,28)29)17(2)22(10-18)32-7-8-36(3)4/h5-6,9-15,32,34-35H,7-8H2,1-4H3,(H,33,38)
• InChIKey: QIRLVQHATBWSKI-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 97.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide (CID 162600485) is 3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(NCCN(C)C)c(C)c(C(F)(F)F)c2)cc1N1C=C(c2cncnc2)NN1.

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

The InChIKey is QIRLVQHATBWSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O/c1-16-5-6-20(11-24(16)37-14-23(34-35-37)19-12-30-15-31-13-19)33-25(38)18-9-21(26(27,28)29)17(2)22(10-18)32-7-8-36(3)4/h5-6,9-15,32,34-35H,7-8H2,1-4H3,(H,33,38).

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

3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 526.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162600485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).