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

C27H28F5N5O4S — CID 22731082

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

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 22731082) has the molecular formula C27H28F5N5O4S and a molecular weight of 613.61 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22731082
• Molecular Formula: C27H28F5N5O4S
• Molecular Weight: 613.61 g/mol
• Exact Mass: 613.18
• IUPAC Name: 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(CN1CCCCC1)NC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27F2N5O2S.C2HF3O2/c1-15(14-32-12-3-2-4-13-32)29-24(34)16-8-10-17(11-9-16)30-25-31-23(28)22(35-25)21(33)20-18(26)6-5-7-19(20)27;3-2(4,5)1(6)7/h5-11,15H,2-4,12-14,28H2,1H3,(H,29,34)(H,30,31);(H,6,7)
• InChIKey: WOBFQLCMVCNCHG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 137.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
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-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 22731082) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-piperidin-1-ylpropan-2-yl)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-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid is CC(CN1CCCCC1)NC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1.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-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is WOBFQLCMVCNCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2S.C2HF3O2/c1-15(14-32-12-3-2-4-13-32)29-24(34)16-8-10-17(11-9-16)30-25-31-23(28)22(35-25)21(33)20-18(26)6-5-7-19(20)27;3-2(4,5)1(6)7/h5-11,15H,2-4,12-14,28H2,1H3,(H,29,34)(H,30,31);(H,6,7).

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

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 613.61 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 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-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22731082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).