butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate

C20H27F3N2O3S — CID 3950082

IUPACbutyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N2O3S/c1-4-5-10-28-18(26)16-12-29-17(11-13(2)3)25(16)19(27)24-15-8-6-14(7-9-15)20(21,22)23/h6-9,13,16-17H,4-5,10-12H2,1-3H3,(H,24,27)
InChIKeyGUFDYZOGCPROCW-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.37
Rot. Bonds7

About butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate

butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 3950082) has the molecular formula C20H27F3N2O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID3950082
Molecular FormulaC20H27F3N2O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Namebutyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N2O3S/c1-4-5-10-28-18(26)16-12-29-17(11-13(2)3)25(16)19(27)24-15-8-6-14(7-9-15)20(21,22)23/h6-9,13,16-17H,4-5,10-12H2,1-3H3,(H,24,27)
InChIKeyGUFDYZOGCPROCW-UHFFFAOYSA-N
XLogP5.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
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 butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate (CID 3950082) is butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is GUFDYZOGCPROCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3S/c1-4-5-10-28-18(26)16-12-29-17(11-13(2)3)25(16)19(27)24-15-8-6-14(7-9-15)20(21,22)23/h6-9,13,16-17H,4-5,10-12H2,1-3H3,(H,24,27).
What are the key properties of butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 432.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 3950082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).