3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione

C31H39F6N3O5 — CID 59234984

About 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione (PubChem CID 59234984) has the molecular formula C31H39F6N3O5 and a molecular weight of 647.66 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione
• PubChem CID: 59234984
• Molecular Formula: C31H39F6N3O5
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.28
• IUPAC Name: 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OC(C)C)nc2)C1=O
• InChI: InChI=1S/C31H39F6N3O5/c1-6-10-20-16-23(29(43,30(32,33)34)31(35,36)37)17-21(11-7-2)25(20)44-15-9-8-14-40-26(41)28(5,39-27(40)42)22-12-13-24(38-18-22)45-19(3)4/h12-13,16-19,43H,6-11,14-15H2,1-5H3,(H,39,42)
• InChIKey: QNZQYVHPQDIWRA-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione?

The IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione (CID 59234984) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione.

What is the SMILES notation for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione?

The canonical SMILES for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OC(C)C)nc2)C1=O.

What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione?

The InChIKey is QNZQYVHPQDIWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F6N3O5/c1-6-10-20-16-23(29(43,30(32,33)34)31(35,36)37)17-21(11-7-2)25(20)44-15-9-8-14-40-26(41)28(5,39-27(40)42)22-12-13-24(38-18-22)45-19(3)4/h12-13,16-19,43H,6-11,14-15H2,1-5H3,(H,39,42).

What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione?

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione has a molecular weight of 647.66 g/mol, XLogP of 6.71, 14 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)-2,6-dipropylphenoxy]butyl]-5-methyl-5-(6-propan-2-yloxy-3-pyridinyl)imidazolidine-2,4-dione is sourced from PubChem (CID 59234984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).