2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride

C31H32Cl3F3N4O5S — CID 159075772

About 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride

2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride (PubChem CID 159075772) has the molecular formula C31H32Cl3F3N4O5S and a molecular weight of 736.04 g/mol. Its IUPAC name is 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride
• PubChem CID: 159075772
• Molecular Formula: C31H32Cl3F3N4O5S
• Molecular Weight: 736.04 g/mol
• Exact Mass: 734.11
• IUPAC Name: 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride
• SMILES: CCOc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCS(=O)(=O)O)CC1.Cl
• InChI: InChI=1S/C31H31Cl2F3N4O5S.ClH/c1-2-45-26-19-22(31(34,35)36)7-12-25(26)29-37-27(20-3-8-23(32)9-4-20)28(21-5-10-24(33)11-6-21)40(29)30(41)39-15-13-38(14-16-39)17-18-46(42,43)44;/h3-12,19,27-28H,2,13-18H2,1H3,(H,42,43,44);1H
• InChIKey: UBJZJEFRTBNXOX-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 102.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.04
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride?

The IUPAC name of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride (CID 159075772) is 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride.

What is the SMILES notation for 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride?

The canonical SMILES for 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride is CCOc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCS(=O)(=O)O)CC1.Cl.

What is the InChIKey of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride?

The InChIKey is UBJZJEFRTBNXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F3N4O5S.ClH/c1-2-45-26-19-22(31(34,35)36)7-12-25(26)29-37-27(20-3-8-23(32)9-4-20)28(21-5-10-24(33)11-6-21)40(29)30(41)39-15-13-38(14-16-39)17-18-46(42,43)44;/h3-12,19,27-28H,2,13-18H2,1H3,(H,42,43,44);1H.

What are the key properties of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride?

2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride has a molecular weight of 736.04 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride is sourced from PubChem (CID 159075772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).