4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C28H23F3N6O2 — CID 25126229

About 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 25126229) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 25126229
• Molecular Formula: C28H23F3N6O2
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.18
• IUPAC Name: 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• SMILES: C=CC(=O)NCc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C28H23F3N6O2/c1-3-25(38)34-16-19-8-9-21(14-22(19)28(29,30)31)35-26(39)18-7-6-17(2)24(13-18)37-27-33-12-10-23(36-27)20-5-4-11-32-15-20/h3-15H,1,16H2,2H3,(H,34,38)(H,35,39)(H,33,36,37)
• InChIKey: IIYOZMHKMATXCB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 25126229) is 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is C=CC(=O)NCc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F.

What is the InChIKey of 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The InChIKey is IIYOZMHKMATXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-3-25(38)34-16-19-8-9-21(14-22(19)28(29,30)31)35-26(39)18-7-6-17(2)24(13-18)37-27-33-12-10-23(36-27)20-5-4-11-32-15-20/h3-15H,1,16H2,2H3,(H,34,38)(H,35,39)(H,33,36,37).

What are the key properties of 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 532.53 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 25126229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).