ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate

C20H20F6N2O2S — CID 59556356

IUPACethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H20F6N2O2S/c1-2-30-18(29)16-15(11-28-9-7-14(8-10-28)20(24,25)26)27-17(31-16)12-3-5-13(6-4-12)19(21,22)23/h3-6,14H,2,7-11H2,1H3
InChIKeyPSXUPRALKDJBLQ-UHFFFAOYSA-N
MW466.45 g/mol
LogP5.78
Rot. Bonds5

About ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate

ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 59556356) has the molecular formula C20H20F6N2O2S and a molecular weight of 466.45 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate
PubChem CID59556356
Molecular FormulaC20H20F6N2O2S
Molecular Weight466.45 g/mol
Exact Mass466.11
IUPAC Nameethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H20F6N2O2S/c1-2-30-18(29)16-15(11-28-9-7-14(8-10-28)20(24,25)26)27-17(31-16)12-3-5-13(6-4-12)19(21,22)23/h3-6,14H,2,7-11H2,1H3
InChIKeyPSXUPRALKDJBLQ-UHFFFAOYSA-N
XLogP5.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate (CID 59556356) is ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is PSXUPRALKDJBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2O2S/c1-2-30-18(29)16-15(11-28-9-7-14(8-10-28)20(24,25)26)27-17(31-16)12-3-5-13(6-4-12)19(21,22)23/h3-6,14H,2,7-11H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 466.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59556356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).