methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

C35H31Cl2F3N4O6S2 — CID 59792661

About methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 59792661) has the molecular formula C35H31Cl2F3N4O6S2 and a molecular weight of 795.69 g/mol. Its IUPAC name is methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
• PubChem CID: 59792661
• Molecular Formula: C35H31Cl2F3N4O6S2
• Molecular Weight: 795.69 g/mol
• Exact Mass: 794.10
• IUPAC Name: methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
• SMILES: CCOc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(S(=O)(=O)c2ccsc2C(=O)OC)CC1
• InChI: InChI=1S/C35H31Cl2F3N4O6S2/c1-3-50-27-20-23(35(38,39)40)8-13-26(27)32-41-29(21-4-9-24(36)10-5-21)30(22-6-11-25(37)12-7-22)44(32)34(46)42-15-17-43(18-16-42)52(47,48)28-14-19-51-31(28)33(45)49-2/h4-14,19-20,29-30H,3,15-18H2,1-2H3
• InChIKey: STBXVEIMIGNANG-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 108.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.69
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?

The IUPAC name of methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 59792661) is methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?

The canonical SMILES for methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is CCOc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(S(=O)(=O)c2ccsc2C(=O)OC)CC1.

What is the InChIKey of methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?

The InChIKey is STBXVEIMIGNANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2F3N4O6S2/c1-3-50-27-20-23(35(38,39)40)8-13-26(27)32-41-29(21-4-9-24(36)10-5-21)30(22-6-11-25(37)12-7-22)44(32)34(46)42-15-17-43(18-16-42)52(47,48)28-14-19-51-31(28)33(45)49-2/h4-14,19-20,29-30H,3,15-18H2,1-2H3.

What are the key properties of methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?

methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 795.69 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 59792661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).