1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea

C20H22F3N7O — CID 47050276

About 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea

1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea (PubChem CID 47050276) has the molecular formula C20H22F3N7O and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
• PubChem CID: 47050276
• Molecular Formula: C20H22F3N7O
• Molecular Weight: 433.44 g/mol
• Exact Mass: 433.18
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
• SMILES: CN(C)CCN(Cc1cccnc1)C(=O)Nc1ccc(-n2cncn2)cc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N7O/c1-28(2)8-9-29(12-15-4-3-7-24-11-15)19(31)27-18-6-5-16(30-14-25-13-26-30)10-17(18)20(21,22)23/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,27,31)
• InChIKey: XOUXJUCVUFUJOW-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.44
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea (CID 47050276) is 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea is CN(C)CCN(Cc1cccnc1)C(=O)Nc1ccc(-n2cncn2)cc1C(F)(F)F.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The InChIKey is XOUXJUCVUFUJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O/c1-28(2)8-9-29(12-15-4-3-7-24-11-15)19(31)27-18-6-5-16(30-14-25-13-26-30)10-17(18)20(21,22)23/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,27,31).

What are the key properties of 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea has a molecular weight of 433.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 47050276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).