4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid

C25H24F5N5O4S — CID 22730994

About 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 22730994) has the molecular formula C25H24F5N5O4S and a molecular weight of 585.56 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22730994
• Molecular Formula: C25H24F5N5O4S
• Molecular Weight: 585.56 g/mol
• Exact Mass: 585.15
• IUPAC Name: 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: Nc1nc(Nc2ccc(C(=O)NCC3CCCCN3)cc2)sc1C(=O)c1c(F)cccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23F2N5O2S.C2HF3O2/c24-16-5-3-6-17(25)18(16)19(31)20-21(26)30-23(33-20)29-14-9-7-13(8-10-14)22(32)28-12-15-4-1-2-11-27-15;3-2(4,5)1(6)7/h3,5-10,15,27H,1-2,4,11-12,26H2,(H,28,32)(H,29,30);(H,6,7)
• InChIKey: CRBUBNHKSUFNAA-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 146.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid (CID 22730994) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid is Nc1nc(Nc2ccc(C(=O)NCC3CCCCN3)cc2)sc1C(=O)c1c(F)cccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is CRBUBNHKSUFNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2S.C2HF3O2/c24-16-5-3-6-17(25)18(16)19(31)20-21(26)30-23(33-20)29-14-9-7-13(8-10-14)22(32)28-12-15-4-1-2-11-27-15;3-2(4,5)1(6)7/h3,5-10,15,27H,1-2,4,11-12,26H2,(H,28,32)(H,29,30);(H,6,7).

What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 585.56 g/mol, XLogP of 4.48, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22730994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).