(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-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C32H34F6N4O5 — CID 173103464

IUPAC(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-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCC=Cc1cc(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
InChIInChI=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)/t18?,19?,29-/m0/s1
InChIKeyPDIFNXCYLNUNPJ-TVHVKOFWSA-N
MW668.64 g/mol
LogP4.86
Rot. Bonds6

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-prop-1-enylphenyl]-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-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 173103464) 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-prop-1-enylphenyl]-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-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
PubChem CID173103464
Molecular FormulaC32H34F6N4O5
Molecular Weight668.64 g/mol
Exact Mass668.24
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-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCC=Cc1cc(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
InChIInChI=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)/t18?,19?,29-/m0/s1
InChIKeyPDIFNXCYLNUNPJ-TVHVKOFWSA-N
XLogP4.86
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-prop-1-enylphenyl]-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-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 173103464) 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-prop-1-enylphenyl]-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-prop-1-enylphenyl]-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-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is CC=Cc1cc(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-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is PDIFNXCYLNUNPJ-TVHVKOFWSA-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)/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-prop-1-enylphenyl]-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-prop-1-enylphenyl]-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-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 173103464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).