N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C36H41F3N6O4 — CID 134139846

About N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 134139846) has the molecular formula C36H41F3N6O4 and a molecular weight of 678.76 g/mol. Its IUPAC name is N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 134139846
• Molecular Formula: C36H41F3N6O4
• Molecular Weight: 678.76 g/mol
• Exact Mass: 678.31
• IUPAC Name: N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cc2ncnc(N3CCC(Oc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)ccc4C)CC3)c2cc1OC
• InChI: InChI=1S/C36H41F3N6O4/c1-23-5-8-26(42-35(46)24-6-7-25(29(17-24)36(37,38)39)21-44-15-13-43(2)14-16-44)18-31(23)49-27-9-11-45(12-10-27)34-28-19-32(47-3)33(48-4)20-30(28)40-22-41-34/h5-8,17-20,22,27H,9-16,21H2,1-4H3,(H,42,46)
• InChIKey: MODCDYAIJQXZAT-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 134139846) is N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is COc1cc2ncnc(N3CCC(Oc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)ccc4C)CC3)c2cc1OC.

What is the InChIKey of N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is MODCDYAIJQXZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O4/c1-23-5-8-26(42-35(46)24-6-7-25(29(17-24)36(37,38)39)21-44-15-13-43(2)14-16-44)18-31(23)49-27-9-11-45(12-10-27)34-28-19-32(47-3)33(48-4)20-30(28)40-22-41-34/h5-8,17-20,22,27H,9-16,21H2,1-4H3,(H,42,46).

What are the key properties of N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 678.76 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134139846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).