N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid

C21H28F4N2O4 — CID 154885285

IUPACN-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(c1ccc(F)cc1)N1CCCCC1)C1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.C2HF3O2/c20-17-6-4-15(5-7-17)18(22-10-2-1-3-11-22)14-21-19(23)16-8-12-24-13-9-16;3-2(4,5)1(6)7/h4-7,16,18H,1-3,8-14H2,(H,21,23);(H,6,7)
InChIKeyWRCJZRADNABLKT-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.53
Rot. Bonds5

About N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154885285) has the molecular formula C21H28F4N2O4 and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154885285
Molecular FormulaC21H28F4N2O4
Molecular Weight448.46 g/mol
Exact Mass448.20
IUPAC NameN-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(c1ccc(F)cc1)N1CCCCC1)C1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.C2HF3O2/c20-17-6-4-15(5-7-17)18(22-10-2-1-3-11-22)14-21-19(23)16-8-12-24-13-9-16;3-2(4,5)1(6)7/h4-7,16,18H,1-3,8-14H2,(H,21,23);(H,6,7)
InChIKeyWRCJZRADNABLKT-UHFFFAOYSA-N
XLogP3.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid 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 N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 154885285) is N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC(c1ccc(F)cc1)N1CCCCC1)C1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WRCJZRADNABLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2.C2HF3O2/c20-17-6-4-15(5-7-17)18(22-10-2-1-3-11-22)14-21-19(23)16-8-12-24-13-9-16;3-2(4,5)1(6)7/h4-7,16,18H,1-3,8-14H2,(H,21,23);(H,6,7).
What are the key properties of N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).