3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide

C28H31F3N6O3 — CID 70671226

About 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide

3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide (PubChem CID 70671226) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide
• PubChem CID: 70671226
• Molecular Formula: C28H31F3N6O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.24
• IUPAC Name: 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide
• SMILES: Cc1cc(C(=O)NC2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CON(C)C3)n1
• InChI: InChI=1S/C28H31F3N6O3/c1-17-12-18(25(38)33-20-7-5-11-36(2)15-20)9-10-23(17)34-27-32-13-22(28(29,30)31)26(35-27)40-24-8-4-6-19-14-37(3)39-16-21(19)24/h4,6,8-10,12-13,20H,5,7,11,14-16H2,1-3H3,(H,33,38)(H,32,34,35)
• InChIKey: JGBAEPVASXGXRH-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide?

The IUPAC name of 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide (CID 70671226) is 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide.

What is the SMILES notation for 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide?

The canonical SMILES for 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide is Cc1cc(C(=O)NC2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CON(C)C3)n1.

What is the InChIKey of 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide?

The InChIKey is JGBAEPVASXGXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-17-12-18(25(38)33-20-7-5-11-36(2)15-20)9-10-23(17)34-27-32-13-22(28(29,30)31)26(35-27)40-24-8-4-6-19-14-37(3)39-16-21(19)24/h4,6,8-10,12-13,20H,5,7,11,14-16H2,1-3H3,(H,33,38)(H,32,34,35).

What are the key properties of 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide?

3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide has a molecular weight of 556.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide is sourced from PubChem (CID 70671226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).