ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate

C19H21F4N5O5 — CID 66660789

IUPACethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(COC(=O)NCC2(F)CCN(c3nccc(C(F)(F)F)n3)CC2)on1
InChIInChI=1S/C19H21F4N5O5/c1-2-31-15(29)13-9-12(33-27-13)10-32-17(30)25-11-18(20)4-7-28(8-5-18)16-24-6-3-14(26-16)19(21,22)23/h3,6,9H,2,4-5,7-8,10-11H2,1H3,(H,25,30)
InChIKeyGUXUYLFVYMTCRJ-UHFFFAOYSA-N
MW475.40 g/mol
LogP2.89
Rot. Bonds7

About ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate

ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate (PubChem CID 66660789) has the molecular formula C19H21F4N5O5 and a molecular weight of 475.40 g/mol. Its IUPAC name is ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate
PubChem CID66660789
Molecular FormulaC19H21F4N5O5
Molecular Weight475.40 g/mol
Exact Mass475.15
IUPAC Nameethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(COC(=O)NCC2(F)CCN(c3nccc(C(F)(F)F)n3)CC2)on1
InChIInChI=1S/C19H21F4N5O5/c1-2-31-15(29)13-9-12(33-27-13)10-32-17(30)25-11-18(20)4-7-28(8-5-18)16-24-6-3-14(26-16)19(21,22)23/h3,6,9H,2,4-5,7-8,10-11H2,1H3,(H,25,30)
InChIKeyGUXUYLFVYMTCRJ-UHFFFAOYSA-N
XLogP2.89
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate (CID 66660789) is ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(COC(=O)NCC2(F)CCN(c3nccc(C(F)(F)F)n3)CC2)on1.
What is the InChIKey of ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate?
The InChIKey is GUXUYLFVYMTCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O5/c1-2-31-15(29)13-9-12(33-27-13)10-32-17(30)25-11-18(20)4-7-28(8-5-18)16-24-6-3-14(26-16)19(21,22)23/h3,6,9H,2,4-5,7-8,10-11H2,1H3,(H,25,30).
What are the key properties of ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate has a molecular weight of 475.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyloxymethyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 66660789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).