1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea

C25H28ClF3N8O2 — CID 174639426

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea (PubChem CID 174639426) has the molecular formula C25H28ClF3N8O2 and a molecular weight of 565.00 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea
• PubChem CID: 174639426
• Molecular Formula: C25H28ClF3N8O2
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.20
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea
• SMILES: Cc1nc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C25H28ClF3N8O2/c1-15-3-4-18(33-24(39)32-17-5-6-20(26)19(13-17)25(27,28)29)14-21(15)34-22-30-16(2)31-23(35-22)37-9-7-36(8-10-37)11-12-38/h3-6,13-14,38H,7-12H2,1-2H3,(H2,32,33,39)(H,30,31,34,35)
• InChIKey: UBHFGGLUOLEPOS-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 118.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea (CID 174639426) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea is Cc1nc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc(N2CCN(CCO)CC2)n1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea?

The InChIKey is UBHFGGLUOLEPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N8O2/c1-15-3-4-18(33-24(39)32-17-5-6-20(26)19(13-17)25(27,28)29)14-21(15)34-22-30-16(2)31-23(35-22)37-9-7-36(8-10-37)11-12-38/h3-6,13-14,38H,7-12H2,1-2H3,(H2,32,33,39)(H,30,31,34,35).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea has a molecular weight of 565.00 g/mol, XLogP of 4.66, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 174639426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).