N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C27H28F7N5O3 — CID 158022606

About N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 158022606) has the molecular formula C27H28F7N5O3 and a molecular weight of 603.54 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158022606
• Molecular Formula: C27H28F7N5O3
• Molecular Weight: 603.54 g/mol
• Exact Mass: 603.21
• IUPAC Name: N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1nc(NC2CCC(CNC(=O)c3ccc(F)c(C(F)(F)F)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27F4N5O.C2HF3O2/c1-34(2)22-18-5-3-4-6-21(18)32-24(33-22)31-17-10-7-15(8-11-17)14-30-23(35)16-9-12-20(26)19(13-16)25(27,28)29;3-2(4,5)1(6)7/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,30,35)(H,31,32,33);(H,6,7)
• InChIKey: CRHFQYHJSNDYNR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 158022606) is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(NC2CCC(CNC(=O)c3ccc(F)c(C(F)(F)F)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is CRHFQYHJSNDYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O.C2HF3O2/c1-34(2)22-18-5-3-4-6-21(18)32-24(33-22)31-17-10-7-15(8-11-17)14-30-23(35)16-9-12-20(26)19(13-16)25(27,28)29;3-2(4,5)1(6)7/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,30,35)(H,31,32,33);(H,6,7).

What are the key properties of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.54 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158022606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).