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

C36H38F3N3O4S — CID 87112248

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H20N2O3S.C17H18F3NO/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);2-10,16,21H,11-12H2,1H3
InChIKeyKUFZRTBYIFGYCT-UHFFFAOYSA-N
MW665.78 g/mol
LogP7.59
Rot. Bonds13

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

5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 87112248) has the molecular formula C36H38F3N3O4S and a molecular weight of 665.78 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID87112248
Molecular FormulaC36H38F3N3O4S
Molecular Weight665.78 g/mol
Exact Mass665.25
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H20N2O3S.C17H18F3NO/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);2-10,16,21H,11-12H2,1H3
InChIKeyKUFZRTBYIFGYCT-UHFFFAOYSA-N
XLogP7.59
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 87112248) is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is KUFZRTBYIFGYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S.C17H18F3NO/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);2-10,16,21H,11-12H2,1H3.
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 665.78 g/mol, XLogP of 7.59, 13 rotatable bonds, 2 hydrogen bond donors, and 7 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;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 87112248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).