(5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione

C33H33F6N3O6 — CID 59200978

IUPAC(5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cn3)C2=O)c(C)c1
InChIInChI=1S/C33H33F6N3O6/c1-6-7-20-15-21(31(46,32(34,35)36)33(37,38)39)8-12-26(20)48-22-9-11-24(19(4)14-22)25(43)17-42-28(44)30(5,41-29(42)45)27-13-10-23(16-40-27)47-18(2)3/h8-16,18,46H,6-7,17H2,1-5H3,(H,41,45)/t30-/m0/s1
InChIKeyGLBSSWXHYUHZCF-PMERELPUSA-N
MW681.63 g/mol
LogP6.88
Rot. Bonds11

About (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione

(5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione (PubChem CID 59200978) has the molecular formula C33H33F6N3O6 and a molecular weight of 681.63 g/mol. Its IUPAC name is (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione
PubChem CID59200978
Molecular FormulaC33H33F6N3O6
Molecular Weight681.63 g/mol
Exact Mass681.23
IUPAC Name(5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cn3)C2=O)c(C)c1
InChIInChI=1S/C33H33F6N3O6/c1-6-7-20-15-21(31(46,32(34,35)36)33(37,38)39)8-12-26(20)48-22-9-11-24(19(4)14-22)25(43)17-42-28(44)30(5,41-29(42)45)27-13-10-23(16-40-27)47-18(2)3/h8-16,18,46H,6-7,17H2,1-5H3,(H,41,45)/t30-/m0/s1
InChIKeyGLBSSWXHYUHZCF-PMERELPUSA-N
XLogP6.88
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.63
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione (CID 59200978) is (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cn3)C2=O)c(C)c1.
What is the InChIKey of (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione?
The InChIKey is GLBSSWXHYUHZCF-PMERELPUSA-N. The full InChI is InChI=1S/C33H33F6N3O6/c1-6-7-20-15-21(31(46,32(34,35)36)33(37,38)39)8-12-26(20)48-22-9-11-24(19(4)14-22)25(43)17-42-28(44)30(5,41-29(42)45)27-13-10-23(16-40-27)47-18(2)3/h8-16,18,46H,6-7,17H2,1-5H3,(H,41,45)/t30-/m0/s1.
What are the key properties of (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione?
(5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione has a molecular weight of 681.63 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione is sourced from PubChem (CID 59200978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).