4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide

C28H35F3N8O — CID 20800458

About 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide

4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 20800458) has the molecular formula C28H35F3N8O and a molecular weight of 556.64 g/mol. Its IUPAC name is 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 20800458
• Molecular Formula: C28H35F3N8O
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.29
• IUPAC Name: 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: Cc1ccc(C(N)=O)cc1Nc1nc(NC2CCN(Cc3ccc(C(F)(F)F)cc3)C2)nc(N(C)CC(C)C)n1
• InChI: InChI=1S/C28H35F3N8O/c1-17(2)14-38(4)27-36-25(35-26(37-27)34-23-13-20(24(32)40)8-5-18(23)3)33-22-11-12-39(16-22)15-19-6-9-21(10-7-19)28(29,30)31/h5-10,13,17,22H,11-12,14-16H2,1-4H3,(H2,32,40)(H2,33,34,35,36,37)
• InChIKey: NRFSATGOTCCPTD-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 112.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide (CID 20800458) is 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide.

What is the SMILES notation for 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?

The canonical SMILES for 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide is Cc1ccc(C(N)=O)cc1Nc1nc(NC2CCN(Cc3ccc(C(F)(F)F)cc3)C2)nc(N(C)CC(C)C)n1.

What is the InChIKey of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?

The InChIKey is NRFSATGOTCCPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N8O/c1-17(2)14-38(4)27-36-25(35-26(37-27)34-23-13-20(24(32)40)8-5-18(23)3)33-22-11-12-39(16-22)15-19-6-9-21(10-7-19)28(29,30)31/h5-10,13,17,22H,11-12,14-16H2,1-4H3,(H2,32,40)(H2,33,34,35,36,37).

What are the key properties of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?

4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 556.64 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 20800458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).