3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C27H27F3N6O4 — CID 58525341

About 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58525341) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 58525341
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CC(=O)N3)n1
• InChI: InChI=1S/C27H27F3N6O4/c1-36-10-8-16(9-11-36)32-24(38)15-6-7-20(22(12-15)39-2)34-26-31-14-18(27(28,29)30)25(35-26)40-21-5-3-4-19-17(21)13-23(37)33-19/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,32,38)(H,33,37)(H,31,34,35)
• InChIKey: BLQXQWSECXNKGL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58525341) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CC(=O)N3)n1.

What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is BLQXQWSECXNKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-36-10-8-16(9-11-36)32-24(38)15-6-7-20(22(12-15)39-2)34-26-31-14-18(27(28,29)30)25(35-26)40-21-5-3-4-19-17(21)13-23(37)33-19/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,32,38)(H,33,37)(H,31,34,35).

What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 556.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58525341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).