[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone

C33H35Cl2F3N4O4S — CID 11354549

About [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone

[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone (PubChem CID 11354549) has the molecular formula C33H35Cl2F3N4O4S and a molecular weight of 711.63 g/mol. Its IUPAC name is [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone
• PubChem CID: 11354549
• Molecular Formula: C33H35Cl2F3N4O4S
• Molecular Weight: 711.63 g/mol
• Exact Mass: 710.17
• IUPAC Name: [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone
• SMILES: CCCCS(=O)(=O)N1CCN(C(=O)N2C(c3ccc(C(F)(F)F)cc3OCC)=NC(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C33H35Cl2F3N4O4S/c1-3-5-20-47(44,45)41-18-16-40(17-19-41)32(43)42-30(23-8-13-26(35)14-9-23)29(22-6-11-25(34)12-7-22)39-31(42)27-15-10-24(33(36,37)38)21-28(27)46-4-2/h6-15,21,29-30H,3-5,16-20H2,1-2H3
• InChIKey: GOHWZWUGBHXOGV-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 82.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.63
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone?

The IUPAC name of [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone (CID 11354549) is [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone.

What is the SMILES notation for [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone?

The canonical SMILES for [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone is CCCCS(=O)(=O)N1CCN(C(=O)N2C(c3ccc(C(F)(F)F)cc3OCC)=NC(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)CC1.

What is the InChIKey of [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone?

The InChIKey is GOHWZWUGBHXOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2F3N4O4S/c1-3-5-20-47(44,45)41-18-16-40(17-19-41)32(43)42-30(23-8-13-26(35)14-9-23)29(22-6-11-25(34)12-7-22)39-31(42)27-15-10-24(33(36,37)38)21-28(27)46-4-2/h6-15,21,29-30H,3-5,16-20H2,1-2H3.

What are the key properties of [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone?

[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone has a molecular weight of 711.63 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 11354549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).