propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate

C21H27F3N2O3S — CID 4039575

IUPACpropyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)C1CSC(C2CCCCC2)N1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O3S/c1-2-12-29-19(27)17-13-30-18(14-6-4-3-5-7-14)26(17)20(28)25-16-10-8-15(9-11-16)21(22,23)24/h8-11,14,17-18H,2-7,12-13H2,1H3,(H,25,28)
InChIKeyVRVTXVDMGNWQTI-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.51
Rot. Bonds5

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

propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 4039575) has the molecular formula C21H27F3N2O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID4039575
Molecular FormulaC21H27F3N2O3S
Molecular Weight444.52 g/mol
Exact Mass444.17
IUPAC Namepropyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)C1CSC(C2CCCCC2)N1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O3S/c1-2-12-29-19(27)17-13-30-18(14-6-4-3-5-7-14)26(17)20(28)25-16-10-8-15(9-11-16)21(22,23)24/h8-11,14,17-18H,2-7,12-13H2,1H3,(H,25,28)
InChIKeyVRVTXVDMGNWQTI-UHFFFAOYSA-N
XLogP5.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate (CID 4039575) is propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate is CCCOC(=O)C1CSC(C2CCCCC2)N1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is VRVTXVDMGNWQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3S/c1-2-12-29-19(27)17-13-30-18(14-6-4-3-5-7-14)26(17)20(28)25-16-10-8-15(9-11-16)21(22,23)24/h8-11,14,17-18H,2-7,12-13H2,1H3,(H,25,28).
What are the key properties of propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 444.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 4039575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).