2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C20H25F3N2O4 — CID 145377156

IUPAC2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC(Oc1cc(F)c(F)cc1F)C1CCN(C(O)C2CC3(COC(=O)N3)C2)CC1
InChIInChI=1S/C20H25F3N2O4/c1-11(29-17-7-15(22)14(21)6-16(17)23)12-2-4-25(5-3-12)18(26)13-8-20(9-13)10-28-19(27)24-20/h6-7,11-13,18,26H,2-5,8-10H2,1H3,(H,24,27)
InChIKeyFTHIWLCYRNEMTL-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.79
Rot. Bonds5

About 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 145377156) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID145377156
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC(Oc1cc(F)c(F)cc1F)C1CCN(C(O)C2CC3(COC(=O)N3)C2)CC1
InChIInChI=1S/C20H25F3N2O4/c1-11(29-17-7-15(22)14(21)6-16(17)23)12-2-4-25(5-3-12)18(26)13-8-20(9-13)10-28-19(27)24-20/h6-7,11-13,18,26H,2-5,8-10H2,1H3,(H,24,27)
InChIKeyFTHIWLCYRNEMTL-UHFFFAOYSA-N
XLogP2.79
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one 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 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 145377156) is 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one is CC(Oc1cc(F)c(F)cc1F)C1CCN(C(O)C2CC3(COC(=O)N3)C2)CC1.
What is the InChIKey of 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is FTHIWLCYRNEMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-11(29-17-7-15(22)14(21)6-16(17)23)12-2-4-25(5-3-12)18(26)13-8-20(9-13)10-28-19(27)24-20/h6-7,11-13,18,26H,2-5,8-10H2,1H3,(H,24,27).
What are the key properties of 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 414.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[4-[1-(2,4,5-trifluorophenoxy)ethyl]piperidin-1-yl]methyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 145377156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).