[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate

C25H24F6N2O5S — CID 42625865

About [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate

[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate (PubChem CID 42625865) has the molecular formula C25H24F6N2O5S and a molecular weight of 578.53 g/mol. Its IUPAC name is [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate.

Molecular Properties

• Compound Name: [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate
• PubChem CID: 42625865
• Molecular Formula: C25H24F6N2O5S
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.13
• IUPAC Name: [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate
• SMILES: CCC(=O)Oc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
• InChI: InChI=1S/C25H24F6N2O5S/c1-2-22(34)38-18-11-17(25(29,30)31)12-19(13-18)39(36,37)33-9-7-32(8-10-33)23(35)21-14-20(21)15-3-5-16(6-4-15)24(26,27)28/h3-6,11-13,20-21H,2,7-10,14H2,1H3/t20-,21+/m0/s1
• InChIKey: SEZLQOBXSIXLPM-LEWJYISDSA-N
• XLogP: 4.68
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate?

The IUPAC name of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate (CID 42625865) is [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate.

What is the SMILES notation for [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate?

The canonical SMILES for [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate is CCC(=O)Oc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1.

What is the InChIKey of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate?

The InChIKey is SEZLQOBXSIXLPM-LEWJYISDSA-N. The full InChI is InChI=1S/C25H24F6N2O5S/c1-2-22(34)38-18-11-17(25(29,30)31)12-19(13-18)39(36,37)33-9-7-32(8-10-33)23(35)21-14-20(21)15-3-5-16(6-4-15)24(26,27)28/h3-6,11-13,20-21H,2,7-10,14H2,1H3/t20-,21+/m0/s1.

What are the key properties of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate?

[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate has a molecular weight of 578.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] propanoate is sourced from PubChem (CID 42625865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).