4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide

C35H37Cl2F3N6O3 — CID 87887247

About 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide

4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide (PubChem CID 87887247) has the molecular formula C35H37Cl2F3N6O3 and a molecular weight of 717.62 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide
• PubChem CID: 87887247
• Molecular Formula: C35H37Cl2F3N6O3
• Molecular Weight: 717.62 g/mol
• Exact Mass: 716.23
• IUPAC Name: 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide
• SMILES: CCOc1cc(C(F)(F)F)ccc1C1(C(=O)N(CC(=O)N(C)CC#N)C2CCNCC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C35H37Cl2F3N6O3/c1-3-49-29-20-24(35(38,39)40)8-13-28(29)34(33(48)46(27-14-17-42-18-15-27)21-30(47)45(2)19-16-41)43-31(22-4-9-25(36)10-5-22)32(44-34)23-6-11-26(37)12-7-23/h4-13,20,27,31-32,42-44H,3,14-15,17-19,21H2,1-2H3
• InChIKey: BRLYYNYXDHJLDK-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 109.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide?

The IUPAC name of 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide (CID 87887247) is 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide.

What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide?

The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide is CCOc1cc(C(F)(F)F)ccc1C1(C(=O)N(CC(=O)N(C)CC#N)C2CCNCC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.

What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide?

The InChIKey is BRLYYNYXDHJLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2F3N6O3/c1-3-49-29-20-24(35(38,39)40)8-13-28(29)34(33(48)46(27-14-17-42-18-15-27)21-30(47)45(2)19-16-41)43-31(22-4-9-25(36)10-5-22)32(44-34)23-6-11-26(37)12-7-23/h4-13,20,27,31-32,42-44H,3,14-15,17-19,21H2,1-2H3.

What are the key properties of 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide?

4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide has a molecular weight of 717.62 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide is sourced from PubChem (CID 87887247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).