N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide

C31H29F4N5O3 — CID 98213562

About N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide

N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide (PubChem CID 98213562) has the molecular formula C31H29F4N5O3 and a molecular weight of 595.60 g/mol. Its IUPAC name is N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide
• PubChem CID: 98213562
• Molecular Formula: C31H29F4N5O3
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.22
• IUPAC Name: N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1F)C(=O)N1CCN(Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1
• InChI: InChI=1S/C31H29F4N5O3/c1-20(41)36-27(18-22-7-2-3-11-26(22)32)30(42)40-14-12-39(13-15-40)19-21-6-4-8-23(16-21)28-37-29(43-38-28)24-9-5-10-25(17-24)31(33,34)35/h2-11,16-17,27H,12-15,18-19H2,1H3,(H,36,41)/t27-/m0/s1
• InChIKey: YHJXNVDBOYGUMZ-MHZLTWQESA-N
• XLogP: 4.95
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide?

The IUPAC name of N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide (CID 98213562) is N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1F)C(=O)N1CCN(Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1.

What is the InChIKey of N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide?

The InChIKey is YHJXNVDBOYGUMZ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H29F4N5O3/c1-20(41)36-27(18-22-7-2-3-11-26(22)32)30(42)40-14-12-39(13-15-40)19-21-6-4-8-23(16-21)28-37-29(43-38-28)24-9-5-10-25(17-24)31(33,34)35/h2-11,16-17,27H,12-15,18-19H2,1H3,(H,36,41)/t27-/m0/s1.

What are the key properties of N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide?

N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide has a molecular weight of 595.60 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 98213562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).