3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one

C18H23F3N2O2S — CID 21103369

IUPAC3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc(OC(F)(F)F)c2)N1CCCCN1CCCC1
InChIInChI=1S/C18H23F3N2O2S/c19-18(20,21)25-15-7-5-6-14(12-15)17-23(16(24)13-26-17)11-4-3-10-22-8-1-2-9-22/h5-7,12,17H,1-4,8-11,13H2
InChIKeyLVGZILVNEWDZNH-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.04
Rot. Bonds7

About 3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one

3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one (PubChem CID 21103369) has the molecular formula C18H23F3N2O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
PubChem CID21103369
Molecular FormulaC18H23F3N2O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Name3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc(OC(F)(F)F)c2)N1CCCCN1CCCC1
InChIInChI=1S/C18H23F3N2O2S/c19-18(20,21)25-15-7-5-6-14(12-15)17-23(16(24)13-26-17)11-4-3-10-22-8-1-2-9-22/h5-7,12,17H,1-4,8-11,13H2
InChIKeyLVGZILVNEWDZNH-UHFFFAOYSA-N
XLogP4.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one (CID 21103369) is 3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one is O=C1CSC(c2cccc(OC(F)(F)F)c2)N1CCCCN1CCCC1.
What is the InChIKey of 3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is LVGZILVNEWDZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2S/c19-18(20,21)25-15-7-5-6-14(12-15)17-23(16(24)13-26-17)11-4-3-10-22-8-1-2-9-22/h5-7,12,17H,1-4,8-11,13H2.
What are the key properties of 3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?
3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 388.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 21103369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).