3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione

C35H31F6N3O5 — CID 44538239

IUPAC3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccc(OCc4ccccc4)nc3)C2=O)c1
InChIInChI=1S/C35H31F6N3O5/c1-3-8-24-18-25(33(47,34(36,37)38)35(39,40)41)13-15-28(24)49-27-12-7-11-23(17-27)20-44-30(45)32(2,43-31(44)46)26-14-16-29(42-19-26)48-21-22-9-5-4-6-10-22/h4-7,9-19,47H,3,8,20-21H2,1-2H3,(H,43,46)
InChIKeyATHOSKUSQVICDA-UHFFFAOYSA-N
MW687.64 g/mol
LogP7.68
Rot. Bonds11

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

3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione (PubChem CID 44538239) has the molecular formula C35H31F6N3O5 and a molecular weight of 687.64 g/mol. Its IUPAC name is 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione
PubChem CID44538239
Molecular FormulaC35H31F6N3O5
Molecular Weight687.64 g/mol
Exact Mass687.22
IUPAC Name3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccc(OCc4ccccc4)nc3)C2=O)c1
InChIInChI=1S/C35H31F6N3O5/c1-3-8-24-18-25(33(47,34(36,37)38)35(39,40)41)13-15-28(24)49-27-12-7-11-23(17-27)20-44-30(45)32(2,43-31(44)46)26-14-16-29(42-19-26)48-21-22-9-5-4-6-10-22/h4-7,9-19,47H,3,8,20-21H2,1-2H3,(H,43,46)
InChIKeyATHOSKUSQVICDA-UHFFFAOYSA-N
XLogP7.68
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.64
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione (CID 44538239) is 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccc(OCc4ccccc4)nc3)C2=O)c1.
What is the InChIKey of 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione?
The InChIKey is ATHOSKUSQVICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F6N3O5/c1-3-8-24-18-25(33(47,34(36,37)38)35(39,40)41)13-15-28(24)49-27-12-7-11-23(17-27)20-44-30(45)32(2,43-31(44)46)26-14-16-29(42-19-26)48-21-22-9-5-4-6-10-22/h4-7,9-19,47H,3,8,20-21H2,1-2H3,(H,43,46).
What are the key properties of 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione?
3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione has a molecular weight of 687.64 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(6-phenylmethoxy-3-pyridinyl)imidazolidine-2,4-dione is sourced from PubChem (CID 44538239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).