4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid

C42H48ClF3N8O10 — CID 123460664

About 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid

4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 123460664) has the molecular formula C42H48ClF3N8O10 and a molecular weight of 917.34 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid
• PubChem CID: 123460664
• Molecular Formula: C42H48ClF3N8O10
• Molecular Weight: 917.34 g/mol
• Exact Mass: 916.31
• IUPAC Name: 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid
• SMILES: O=C(Nc1ccc(N2CCCCC2)cc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Cn2cc(CCOCCOCCOCCNC(=O)C(O)C(O)C(=O)O)nn2)c1
• InChI: InChI=1S/C42H48ClF3N8O10/c43-34-9-7-27(22-33(34)42(44,45)46)24-48-51-39(58)32-23-31(53-13-2-1-3-14-53)8-10-35(32)49-38(57)29-6-4-5-28(21-29)25-54-26-30(50-52-54)11-15-62-17-19-64-20-18-63-16-12-47-40(59)36(55)37(56)41(60)61/h4-10,21-24,26,36-37,55-56H,1-3,11-20,25H2,(H,47,59)(H,49,57)(H,51,58)(H,60,61)
• InChIKey: JYTTWUAQYVAYSO-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 239.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.34
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid?

The IUPAC name of 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid (CID 123460664) is 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid is O=C(Nc1ccc(N2CCCCC2)cc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Cn2cc(CCOCCOCCOCCNC(=O)C(O)C(O)C(=O)O)nn2)c1.

What is the InChIKey of 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid?

The InChIKey is JYTTWUAQYVAYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClF3N8O10/c43-34-9-7-27(22-33(34)42(44,45)46)24-48-51-39(58)32-23-31(53-13-2-1-3-14-53)8-10-35(32)49-38(57)29-6-4-5-28(21-29)25-54-26-30(50-52-54)11-15-62-17-19-64-20-18-63-16-12-47-40(59)36(55)37(56)41(60)61/h4-10,21-24,26,36-37,55-56H,1-3,11-20,25H2,(H,47,59)(H,49,57)(H,51,58)(H,60,61).

What are the key properties of 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid?

4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 917.34 g/mol, XLogP of 3.52, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 123460664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).