methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate

C38H31ClF4N2O5S — CID 162603426

About methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate

methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (PubChem CID 162603426) has the molecular formula C38H31ClF4N2O5S and a molecular weight of 739.19 g/mol. Its IUPAC name is methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
• PubChem CID: 162603426
• Molecular Formula: C38H31ClF4N2O5S
• Molecular Weight: 739.19 g/mol
• Exact Mass: 738.16
• IUPAC Name: methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
• SMILES: CC=S(=O)(c1ccccc1)N(O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)NC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)OC
• InChI: InChI=1S/C38H31ClF4N2O5S/c1-3-51(49,30-7-5-4-6-8-30)45(48)35-20-16-27(26-13-17-29(18-14-26)38(41,42)43)22-31(35)36(46)44-34(37(47)50-2)21-24-9-11-25(12-10-24)28-15-19-33(40)32(39)23-28/h3-20,22-23,34,48H,21H2,1-2H3,(H,44,46)
• InChIKey: GQVSLYCLOYRLJZ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.19
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?

The IUPAC name of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (CID 162603426) is methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?

The canonical SMILES for methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is CC=S(=O)(c1ccccc1)N(O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)NC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)OC.

What is the InChIKey of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?

The InChIKey is GQVSLYCLOYRLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31ClF4N2O5S/c1-3-51(49,30-7-5-4-6-8-30)45(48)35-20-16-27(26-13-17-29(18-14-26)38(41,42)43)22-31(35)36(46)44-34(37(47)50-2)21-24-9-11-25(12-10-24)28-15-19-33(40)32(39)23-28/h3-20,22-23,34,48H,21H2,1-2H3,(H,44,46).

What are the key properties of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?

methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate has a molecular weight of 739.19 g/mol, XLogP of 8.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 162603426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).