N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid

C26H27F6N5O6 — CID 44532221

About N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid

N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44532221) has the molecular formula C26H27F6N5O6 and a molecular weight of 619.52 g/mol. Its IUPAC name is N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44532221
• Molecular Formula: C26H27F6N5O6
• Molecular Weight: 619.52 g/mol
• Exact Mass: 619.19
• IUPAC Name: N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2nc(N3CCC(CNC(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc(N)c2cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26F3N5O4.C2HF3O2/c1-34-19-11-17-18(12-20(19)35-2)30-23(31-21(17)28)32-9-7-14(8-10-32)13-29-22(33)15-3-5-16(6-4-15)36-24(25,26)27;3-2(4,5)1(6)7/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H2,28,30,31);(H,6,7)
• InChIKey: RQHCICJEHHFAPQ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.52
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid (CID 44532221) is N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid is COc1cc2nc(N3CCC(CNC(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc(N)c2cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is RQHCICJEHHFAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4.C2HF3O2/c1-34-19-11-17-18(12-20(19)35-2)30-23(31-21(17)28)32-9-7-14(8-10-32)13-29-22(33)15-3-5-16(6-4-15)36-24(25,26)27;3-2(4,5)1(6)7/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H2,28,30,31);(H,6,7).

What are the key properties of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid?

N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 619.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44532221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).