1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea

C26H23F2N5O3S — CID 57251550

About 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea

1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea (PubChem CID 57251550) has the molecular formula C26H23F2N5O3S and a molecular weight of 523.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea
• PubChem CID: 57251550
• Molecular Formula: C26H23F2N5O3S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.15
• IUPAC Name: 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea
• SMILES: CC1(NC(=O)N(S)c2ccc(F)cc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
• InChI: InChI=1S/C26H23F2N5O3S/c1-26(32-25(34)33(37)20-8-6-19(28)7-9-20)14-35-24(36-15-26)23-30-21(16-2-4-18(27)5-3-16)22(31-23)17-10-12-29-13-11-17/h2-13,24,37H,14-15H2,1H3,(H,30,31)(H,32,34)
• InChIKey: FXJVORZPHWWJAD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 92.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea?

The IUPAC name of 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea (CID 57251550) is 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea is CC1(NC(=O)N(S)c2ccc(F)cc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea?

The InChIKey is FXJVORZPHWWJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3S/c1-26(32-25(34)33(37)20-8-6-19(28)7-9-20)14-35-24(36-15-26)23-30-21(16-2-4-18(27)5-3-16)22(31-23)17-10-12-29-13-11-17/h2-13,24,37H,14-15H2,1H3,(H,30,31)(H,32,34).

What are the key properties of 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea?

1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea has a molecular weight of 523.57 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea is sourced from PubChem (CID 57251550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).