5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate

C38H40F3N3O5S — CID 87792896

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/C19H20F3NO2.C19H20N2O3S/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16;1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h2-9,13-14,23H,10-12H2,1H3;3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
InChIKeyOWNSZSWDQUFBRC-UHFFFAOYSA-N
MW707.82 g/mol
LogP7.24
Rot. Bonds14

About 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate

5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate (PubChem CID 87792896) has the molecular formula C38H40F3N3O5S and a molecular weight of 707.82 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate
PubChem CID87792896
Molecular FormulaC38H40F3N3O5S
Molecular Weight707.82 g/mol
Exact Mass707.26
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/C19H20F3NO2.C19H20N2O3S/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16;1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h2-9,13-14,23H,10-12H2,1H3;3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
InChIKeyOWNSZSWDQUFBRC-UHFFFAOYSA-N
XLogP7.24
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate (CID 87792896) is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate is CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate?
The InChIKey is OWNSZSWDQUFBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2.C19H20N2O3S/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16;1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h2-9,13-14,23H,10-12H2,1H3;3-8,12,17H,2,9-11H2,1H3,(H,21,22,23).
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate?
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate has a molecular weight of 707.82 g/mol, XLogP of 7.24, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate is sourced from PubChem (CID 87792896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).