2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

C26H30FN3O3 — CID 129453957

IUPAC2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CN(C)Cc3ccc(F)cc3)C2)o1
InChIInChI=1S/C26H30FN3O3/c1-29(16-19-9-11-22(27)12-10-19)18-25(31)30-13-5-7-21(17-30)26-28-15-23(33-26)14-20-6-3-4-8-24(20)32-2/h3-4,6,8-12,15,21H,5,7,13-14,16-18H2,1-2H3/t21-/m1/s1
InChIKeyCHSSKMZRVINOSJ-OAQYLSRUSA-N
MW451.54 g/mol
LogP4.25
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 129453957) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
PubChem CID129453957
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CN(C)Cc3ccc(F)cc3)C2)o1
InChIInChI=1S/C26H30FN3O3/c1-29(16-19-9-11-22(27)12-10-19)18-25(31)30-13-5-7-21(17-30)26-28-15-23(33-26)14-20-6-3-4-8-24(20)32-2/h3-4,6,8-12,15,21H,5,7,13-14,16-18H2,1-2H3/t21-/m1/s1
InChIKeyCHSSKMZRVINOSJ-OAQYLSRUSA-N
XLogP4.25
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 124946373
2-(2,6-dimethoxyphenoxy)-1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 129454065
1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 124995446
1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 124963887
1-[3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 110119763
1-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 124963772
1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 132779603
2-(3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125020938
1-[(3R)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 124990410
2-(1,1-dioxothiazinan-2-yl)-1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 124974220
1-[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110119817
2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 124974219

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (CID 129453957) is 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CN(C)Cc3ccc(F)cc3)C2)o1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is CHSSKMZRVINOSJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-29(16-19-9-11-22(27)12-10-19)18-25(31)30-13-5-7-21(17-30)26-28-15-23(33-26)14-20-6-3-4-8-24(20)32-2/h3-4,6,8-12,15,21H,5,7,13-14,16-18H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 451.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 129453957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).