4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C29H27F3N6O — CID 11341590

About 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 11341590) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 11341590
• Molecular Formula: C29H27F3N6O
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.22
• IUPAC Name: 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H27F3N6O/c1-19-7-8-20(16-25(19)37-28-34-13-11-24(36-28)21-6-5-12-33-18-21)27(39)35-22-9-10-26(23(17-22)29(30,31)32)38-14-3-2-4-15-38/h5-13,16-18H,2-4,14-15H2,1H3,(H,35,39)(H,34,36,37)
• InChIKey: PPDDEWSNLUAWJJ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 11341590) is 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The InChIKey is PPDDEWSNLUAWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-19-7-8-20(16-25(19)37-28-34-13-11-24(36-28)21-6-5-12-33-18-21)27(39)35-22-9-10-26(23(17-22)29(30,31)32)38-14-3-2-4-15-38/h5-13,16-18H,2-4,14-15H2,1H3,(H,35,39)(H,34,36,37).

What are the key properties of 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 532.57 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 11341590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).