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

C28H24F6N4O6 — CID 44538129

IUPAC3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccnc(CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C28H24F6N4O6/c1-3-4-16-13-18(26(41,27(29,30)31)28(32,33)34)7-10-22(16)44-21-11-12-35-19(14-21)15-37-23(39)25(2,36-24(37)40)17-5-8-20(9-6-17)38(42)43/h5-14,41H,3-4,15H2,1-2H3,(H,36,40)
InChIKeySLFKRQDDRIJONL-UHFFFAOYSA-N
MW626.51 g/mol
LogP6.01
Rot. Bonds9

About 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-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-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 44538129) has the molecular formula C28H24F6N4O6 and a molecular weight of 626.51 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-(4-nitrophenyl)imidazolidine-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-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID44538129
Molecular FormulaC28H24F6N4O6
Molecular Weight626.51 g/mol
Exact Mass626.16
IUPAC Name3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccnc(CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C28H24F6N4O6/c1-3-4-16-13-18(26(41,27(29,30)31)28(32,33)34)7-10-22(16)44-21-11-12-35-19(14-21)15-37-23(39)25(2,36-24(37)40)17-5-8-20(9-6-17)38(42)43/h5-14,41H,3-4,15H2,1-2H3,(H,36,40)
InChIKeySLFKRQDDRIJONL-UHFFFAOYSA-N
XLogP6.01
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.51
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(4-nitrophenyl)imidazolidine-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-(4-nitrophenyl)imidazolidine-2,4-dione (CID 44538129) is 3-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-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-(4-nitrophenyl)imidazolidine-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-(4-nitrophenyl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccnc(CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)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-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is SLFKRQDDRIJONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O6/c1-3-4-16-13-18(26(41,27(29,30)31)28(32,33)34)7-10-22(16)44-21-11-12-35-19(14-21)15-37-23(39)25(2,36-24(37)40)17-5-8-20(9-6-17)38(42)43/h5-14,41H,3-4,15H2,1-2H3,(H,36,40).
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-(4-nitrophenyl)imidazolidine-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-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 626.51 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 44538129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).