diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C28H33ClF3NO6S — CID 22287588

About diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 22287588) has the molecular formula C28H33ClF3NO6S and a molecular weight of 604.09 g/mol. Its IUPAC name is diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• PubChem CID: 22287588
• Molecular Formula: C28H33ClF3NO6S
• Molecular Weight: 604.09 g/mol
• Exact Mass: 603.17
• IUPAC Name: diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• SMILES: CCOC(=O)C(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C28H33ClF3NO6S/c1-6-37-23(34)27(24(35)38-7-2,33-25(36)39-26(3,4)5)15-9-10-18-13-14-21(17-22(18)29)40-20-12-8-11-19(16-20)28(30,31)32/h8,11-14,16-17H,6-7,9-10,15H2,1-5H3,(H,33,36)
• InChIKey: LHSQOOSEKLZUAB-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.09
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The IUPAC name of diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 22287588) is diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

What is the SMILES notation for diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The canonical SMILES for diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The InChIKey is LHSQOOSEKLZUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3NO6S/c1-6-37-23(34)27(24(35)38-7-2,33-25(36)39-26(3,4)5)15-9-10-18-13-14-21(17-22(18)29)40-20-12-8-11-19(16-20)28(30,31)32/h8,11-14,16-17H,6-7,9-10,15H2,1-5H3,(H,33,36).

What are the key properties of diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 604.09 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 22287588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).