3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione

C29H27F6N3O5 — CID 59201023

IUPAC3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccccc3OC)C2=O)n1
InChIInChI=1S/C29H27F6N3O5/c1-4-8-17-15-18(27(41,28(30,31)32)29(33,34)35)13-14-21(17)43-23-12-7-9-19(36-23)16-38-24(39)26(2,37-25(38)40)20-10-5-6-11-22(20)42-3/h5-7,9-15,41H,4,8,16H2,1-3H3,(H,37,40)
InChIKeyQBIWPBXUXKRJPJ-UHFFFAOYSA-N
MW611.54 g/mol
LogP6.11
Rot. Bonds9

About 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione

3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 59201023) has the molecular formula C29H27F6N3O5 and a molecular weight of 611.54 g/mol. Its IUPAC name is 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione
PubChem CID59201023
Molecular FormulaC29H27F6N3O5
Molecular Weight611.54 g/mol
Exact Mass611.19
IUPAC Name3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccccc3OC)C2=O)n1
InChIInChI=1S/C29H27F6N3O5/c1-4-8-17-15-18(27(41,28(30,31)32)29(33,34)35)13-14-21(17)43-23-12-7-9-19(36-23)16-38-24(39)26(2,37-25(38)40)20-10-5-6-11-22(20)42-3/h5-7,9-15,41H,4,8,16H2,1-3H3,(H,37,40)
InChIKeyQBIWPBXUXKRJPJ-UHFFFAOYSA-N
XLogP6.11
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.54
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione (CID 59201023) is 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccccc3OC)C2=O)n1.
What is the InChIKey of 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is QBIWPBXUXKRJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N3O5/c1-4-8-17-15-18(27(41,28(30,31)32)29(33,34)35)13-14-21(17)43-23-12-7-9-19(36-23)16-38-24(39)26(2,37-25(38)40)20-10-5-6-11-22(20)42-3/h5-7,9-15,41H,4,8,16H2,1-3H3,(H,37,40).
What are the key properties of 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 611.54 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 59201023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).