3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione

C27H24F6N4O4 — CID 59200917

IUPAC3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccnc(CN2C(=O)NC(C)(c3ccncc3)C2=O)c1
InChIInChI=1S/C27H24F6N4O4/c1-3-4-16-13-18(25(40,26(28,29)30)27(31,32)33)5-6-21(16)41-20-9-12-35-19(14-20)15-37-22(38)24(2,36-23(37)39)17-7-10-34-11-8-17/h5-14,40H,3-4,15H2,1-2H3,(H,36,39)
InChIKeyQKDCUPJOJIXBCO-UHFFFAOYSA-N
MW582.50 g/mol
LogP5.50
Rot. Bonds8

About 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione

3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione (PubChem CID 59200917) has the molecular formula C27H24F6N4O4 and a molecular weight of 582.50 g/mol. Its IUPAC name is 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione
PubChem CID59200917
Molecular FormulaC27H24F6N4O4
Molecular Weight582.50 g/mol
Exact Mass582.17
IUPAC Name3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccnc(CN2C(=O)NC(C)(c3ccncc3)C2=O)c1
InChIInChI=1S/C27H24F6N4O4/c1-3-4-16-13-18(25(40,26(28,29)30)27(31,32)33)5-6-21(16)41-20-9-12-35-19(14-20)15-37-22(38)24(2,36-23(37)39)17-7-10-34-11-8-17/h5-14,40H,3-4,15H2,1-2H3,(H,36,39)
InChIKeyQKDCUPJOJIXBCO-UHFFFAOYSA-N
XLogP5.50
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione?
The IUPAC name of 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione (CID 59200917) is 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccnc(CN2C(=O)NC(C)(c3ccncc3)C2=O)c1.
What is the InChIKey of 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione?
The InChIKey is QKDCUPJOJIXBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N4O4/c1-3-4-16-13-18(25(40,26(28,29)30)27(31,32)33)5-6-21(16)41-20-9-12-35-19(14-20)15-37-22(38)24(2,36-23(37)39)17-7-10-34-11-8-17/h5-14,40H,3-4,15H2,1-2H3,(H,36,39).
What are the key properties of 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione?
3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione has a molecular weight of 582.50 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-pyridin-4-ylimidazolidine-2,4-dione is sourced from PubChem (CID 59200917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).