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

C28H31F3N6O4 — CID 166798081

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

3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide (PubChem CID 166798081) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
• PubChem CID: 166798081
• Molecular Formula: C28H31F3N6O4
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.24
• IUPAC Name: 3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
• SMILES: COc1cc(C(=O)N[C@@H]2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CN(OC)C3)n1
• InChI: InChI=1S/C28H31F3N6O4/c1-36-11-5-7-19(15-36)33-25(38)17-9-10-22(24(12-17)39-2)34-27-32-13-21(28(29,30)31)26(35-27)41-23-8-4-6-18-14-37(40-3)16-20(18)23/h4,6,8-10,12-13,19H,5,7,11,14-16H2,1-3H3,(H,33,38)(H,32,34,35)/t19-/m1/s1
• InChIKey: SZXRDJXJTKLNJH-LJQANCHMSA-N
• XLogP: 4.74
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide (CID 166798081) is 3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide.

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

The canonical SMILES for 3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide is COc1cc(C(=O)N[C@@H]2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CN(OC)C3)n1.

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

The InChIKey is SZXRDJXJTKLNJH-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-36-11-5-7-19(15-36)33-25(38)17-9-10-22(24(12-17)39-2)34-27-32-13-21(28(29,30)31)26(35-27)41-23-8-4-6-18-14-37(40-3)16-20(18)23/h4,6,8-10,12-13,19H,5,7,11,14-16H2,1-3H3,(H,33,38)(H,32,34,35)/t19-/m1/s1.

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

3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide has a molecular weight of 572.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide is sourced from PubChem (CID 166798081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).