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

C22H24F7N3O3S — CID 44527645

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

N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527645) has the molecular formula C22H24F7N3O3S and a molecular weight of 543.51 g/mol. Its IUPAC name is N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-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-methylpiperidin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527645
• Molecular Formula: C22H24F7N3O3S
• Molecular Weight: 543.51 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC1CCN(c2nc(C(=O)Nc3ccc(F)cc3C(F)(F)F)c(C(C)C)s2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23F4N3OS.C2HF3O2/c1-11(2)17-16(26-19(29-17)27-8-6-12(3)7-9-27)18(28)25-15-5-4-13(21)10-14(15)20(22,23)24;3-2(4,5)1(6)7/h4-5,10-12H,6-9H2,1-3H3,(H,25,28);(H,6,7)
• InChIKey: NSPXECAHFXCGLF-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-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-methylpiperidin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44527645) is N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CC1CCN(c2nc(C(=O)Nc3ccc(F)cc3C(F)(F)F)c(C(C)C)s2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is NSPXECAHFXCGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3OS.C2HF3O2/c1-11(2)17-16(26-19(29-17)27-8-6-12(3)7-9-27)18(28)25-15-5-4-13(21)10-14(15)20(22,23)24;3-2(4,5)1(6)7/h4-5,10-12H,6-9H2,1-3H3,(H,25,28);(H,6,7).

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

N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.51 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).