ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate

C28H28F3N3O5S — CID 59208696

IUPACethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C28H28F3N3O5S/c1-2-38-25(36)12-11-24(35)34-15-13-19(14-16-34)27-33-23(17-40-27)26(37)32-22-6-4-3-5-21(22)18-7-9-20(10-8-18)39-28(29,30)31/h3-10,17,19H,2,11-16H2,1H3,(H,32,37)
InChIKeyXXQDXZBZUJIVNZ-UHFFFAOYSA-N
MW575.61 g/mol
LogP6.01
Rot. Bonds9

About ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate

ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate (PubChem CID 59208696) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
PubChem CID59208696
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC Nameethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C28H28F3N3O5S/c1-2-38-25(36)12-11-24(35)34-15-13-19(14-16-34)27-33-23(17-40-27)26(37)32-22-6-4-3-5-21(22)18-7-9-20(10-8-18)39-28(29,30)31/h3-10,17,19H,2,11-16H2,1H3,(H,32,37)
InChIKeyXXQDXZBZUJIVNZ-UHFFFAOYSA-N
XLogP6.01
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate (CID 59208696) is ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate is CCOC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1.
What is the InChIKey of ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?
The InChIKey is XXQDXZBZUJIVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-2-38-25(36)12-11-24(35)34-15-13-19(14-16-34)27-33-23(17-40-27)26(37)32-22-6-4-3-5-21(22)18-7-9-20(10-8-18)39-28(29,30)31/h3-10,17,19H,2,11-16H2,1H3,(H,32,37).
What are the key properties of ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?
ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate has a molecular weight of 575.61 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate is sourced from PubChem (CID 59208696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).