N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide

C29H24F4N6O3S — CID 162651756

About N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 162651756) has the molecular formula C29H24F4N6O3S and a molecular weight of 612.61 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 162651756
• Molecular Formula: C29H24F4N6O3S
• Molecular Weight: 612.61 g/mol
• Exact Mass: 612.16
• IUPAC Name: N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H24F4N6O3S/c30-22-12-7-19(17-24(22)40)25-26(39-27(38-25)18-5-2-1-3-6-18)23-13-16-35-28(37-23)34-14-4-15-36-43(41,42)21-10-8-20(9-11-21)29(31,32)33/h1-3,5-13,16-17,36,40H,4,14-15H2,(H,38,39)(H,34,35,37)
• InChIKey: ZHKHHVSNDKQWSF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 162651756) is N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is ZHKHHVSNDKQWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O3S/c30-22-12-7-19(17-24(22)40)25-26(39-27(38-25)18-5-2-1-3-6-18)23-13-16-35-28(37-23)34-14-4-15-36-43(41,42)21-10-8-20(9-11-21)29(31,32)33/h1-3,5-13,16-17,36,40H,4,14-15H2,(H,38,39)(H,34,35,37).

What are the key properties of N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 612.61 g/mol, XLogP of 5.84, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162651756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).