(5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C32H34F6N4O5 — CID 87543977

About (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 87543977) has the molecular formula C32H34F6N4O5 and a molecular weight of 668.64 g/mol. Its IUPAC name is (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 87543977
• Molecular Formula: C32H34F6N4O5
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.24
• IUPAC Name: (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• SMILES: C/C=C\c1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CC(C)N(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCO4)C2=O)CC1C
• InChI: InChI=1S/C32H34F6N4O5/c1-5-6-20-13-23(30(46,31(33,34)35)32(36,37)38)7-9-24(20)40-15-19(3)41(16-18(40)2)26(43)17-42-27(44)29(4,39-28(42)45)22-8-10-25-21(14-22)11-12-47-25/h5-10,13-14,18-19,46H,11-12,15-17H2,1-4H3,(H,39,45)/b6-5-/t18?,19?,29-/m0/s1
• InChIKey: PDIFNXCYLNUNPJ-CEAGFRFHSA-N
• XLogP: 4.86
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 87543977) is (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is C/C=C\c1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CC(C)N(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCO4)C2=O)CC1C.

What is the InChIKey of (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is PDIFNXCYLNUNPJ-CEAGFRFHSA-N. The full InChI is InChI=1S/C32H34F6N4O5/c1-5-6-20-13-23(30(46,31(33,34)35)32(36,37)38)7-9-24(20)40-15-19(3)41(16-18(40)2)26(43)17-42-27(44)29(4,39-28(42)45)22-8-10-25-21(14-22)11-12-47-25/h5-10,13-14,18-19,46H,11-12,15-17H2,1-4H3,(H,39,45)/b6-5-/t18?,19?,29-/m0/s1.

What are the key properties of (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

(5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 668.64 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 87543977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).