1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid

C23H28F4N4O4S — CID 171487627

About 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid

1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 171487627) has the molecular formula C23H28F4N4O4S and a molecular weight of 532.56 g/mol. Its IUPAC name is 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 171487627
• Molecular Formula: C23H28F4N4O4S
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.18
• IUPAC Name: 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(CNC(=O)N(C)CC2CCN(CC(=O)c3ccc(F)cc3)CC2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27FN4O2S.C2HF3O2/c1-15-11-23-20(29-15)12-24-21(28)25(2)13-16-7-9-26(10-8-16)14-19(27)17-3-5-18(22)6-4-17;3-2(4,5)1(6)7/h3-6,11,16H,7-10,12-14H2,1-2H3,(H,24,28);(H,6,7)
• InChIKey: WLUKSHKOCTYSND-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid (CID 171487627) is 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid is Cc1cnc(CNC(=O)N(C)CC2CCN(CC(=O)c3ccc(F)cc3)CC2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is WLUKSHKOCTYSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S.C2HF3O2/c1-15-11-23-20(29-15)12-24-21(28)25(2)13-16-7-9-26(10-8-16)14-19(27)17-3-5-18(22)6-4-17;3-2(4,5)1(6)7/h3-6,11,16H,7-10,12-14H2,1-2H3,(H,24,28);(H,6,7).

What are the key properties of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid?

1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 532.56 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171487627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).