N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide

C26H27F4N3O3S — CID 53311904

About N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide

N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide (PubChem CID 53311904) has the molecular formula C26H27F4N3O3S and a molecular weight of 537.58 g/mol. Its IUPAC name is N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
• PubChem CID: 53311904
• Molecular Formula: C26H27F4N3O3S
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
• SMILES: CN1CCC(CNC(=O)CCCc2ccc(C(=O)C(F)(F)F)s2)(c2coc(-c3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C26H27F4N3O3S/c1-33-13-11-25(12-14-33,21-15-36-24(32-21)17-5-7-18(27)8-6-17)16-31-22(34)4-2-3-19-9-10-20(37-19)23(35)26(28,29)30/h5-10,15H,2-4,11-14,16H2,1H3,(H,31,34)
• InChIKey: ODKPFWNDSIVFOQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?

The IUPAC name of N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide (CID 53311904) is N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide.

What is the SMILES notation for N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?

The canonical SMILES for N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide is CN1CCC(CNC(=O)CCCc2ccc(C(=O)C(F)(F)F)s2)(c2coc(-c3ccc(F)cc3)n2)CC1.

What is the InChIKey of N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?

The InChIKey is ODKPFWNDSIVFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O3S/c1-33-13-11-25(12-14-33,21-15-36-24(32-21)17-5-7-18(27)8-6-17)16-31-22(34)4-2-3-19-9-10-20(37-19)23(35)26(28,29)30/h5-10,15H,2-4,11-14,16H2,1H3,(H,31,34).

What are the key properties of N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?

N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide has a molecular weight of 537.58 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide is sourced from PubChem (CID 53311904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).