[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone

C33H30Cl3F3N4O4S2 — CID 87887389

About [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone

[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 87887389) has the molecular formula C33H30Cl3F3N4O4S2 and a molecular weight of 774.11 g/mol. Its IUPAC name is [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
• PubChem CID: 87887389
• Molecular Formula: C33H30Cl3F3N4O4S2
• Molecular Weight: 774.11 g/mol
• Exact Mass: 772.07
• IUPAC Name: [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
• SMILES: CCOc1cc(C(F)(F)F)ccc1C1(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C33H30Cl3F3N4O4S2/c1-2-47-26-19-22(33(37,38)39)7-12-25(26)32(31(44)42-15-17-43(18-16-42)49(45,46)28-14-13-27(36)48-28)40-29(20-3-8-23(34)9-4-20)30(41-32)21-5-10-24(35)11-6-21/h3-14,19,29-30,40-41H,2,15-18H2,1H3
• InChIKey: WMBJWWWBWSYRPL-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.11
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone (CID 87887389) is [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone.

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

The canonical SMILES for [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone is CCOc1cc(C(F)(F)F)ccc1C1(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.

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

The InChIKey is WMBJWWWBWSYRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl3F3N4O4S2/c1-2-47-26-19-22(33(37,38)39)7-12-25(26)32(31(44)42-15-17-43(18-16-42)49(45,46)28-14-13-27(36)48-28)40-29(20-3-8-23(34)9-4-20)30(41-32)21-5-10-24(35)11-6-21/h3-14,19,29-30,40-41H,2,15-18H2,1H3.

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

[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 774.11 g/mol, XLogP of 7.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 87887389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).