2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C35H36ClF7N4O3 — CID 87695419

About 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 87695419) has the molecular formula C35H36ClF7N4O3 and a molecular weight of 729.14 g/mol. Its IUPAC name is 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 87695419
• Molecular Formula: C35H36ClF7N4O3
• Molecular Weight: 729.14 g/mol
• Exact Mass: 728.24
• IUPAC Name: 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2CN2CCN(C(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)[C@@H](C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C35H36ClF7N4O3/c1-22-18-47(23(2)17-46(22)19-24-3-7-28(37)8-4-24)32(48)21-50-31-10-6-27(36)15-25(31)20-44-11-13-45(14-12-44)33(49)29-16-26(34(38,39)40)5-9-30(29)35(41,42)43/h3-10,15-16,22-23H,11-14,17-21H2,1-2H3/t22-,23+/m1/s1
• InChIKey: IFJJXWCQQDTSAJ-PKTZIBPZSA-N
• XLogP: 6.97
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.14
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 87695419) is 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2CN2CCN(C(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)[C@@H](C)CN1Cc1ccc(F)cc1.

What is the InChIKey of 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is IFJJXWCQQDTSAJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C35H36ClF7N4O3/c1-22-18-47(23(2)17-46(22)19-24-3-7-28(37)8-4-24)32(48)21-50-31-10-6-27(36)15-25(31)20-44-11-13-45(14-12-44)33(49)29-16-26(34(38,39)40)5-9-30(29)35(41,42)43/h3-10,15-16,22-23H,11-14,17-21H2,1-2H3/t22-,23+/m1/s1.

What are the key properties of 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 729.14 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 87695419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).