N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C21H23F7N4O3S — CID 44527034

About N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527034) has the molecular formula C21H23F7N4O3S and a molecular weight of 544.49 g/mol. Its IUPAC name is N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527034
• Molecular Formula: C21H23F7N4O3S
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.14
• IUPAC Name: N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(F)cc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H22F4N4OS.C2HF3O2/c1-11(2)16-15(25-18(29-16)27-8-6-26(3)7-9-27)17(28)24-14-5-4-12(20)10-13(14)19(21,22)23;3-2(4,5)1(6)7/h4-5,10-11H,6-9H2,1-3H3,(H,24,28);(H,6,7)
• InChIKey: BARQTUMFUSFJKF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44527034) is N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(F)cc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BARQTUMFUSFJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4OS.C2HF3O2/c1-11(2)16-15(25-18(29-16)27-8-6-26(3)7-9-27)17(28)24-14-5-4-12(20)10-13(14)19(21,22)23;3-2(4,5)1(6)7/h4-5,10-11H,6-9H2,1-3H3,(H,24,28);(H,6,7).

What are the key properties of N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 544.49 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).