2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

C23H21Cl2FN2O3 — CID 125026628

IUPAC2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)c(Cl)c1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C23H21Cl2FN2O3/c24-17-5-3-15(4-6-17)10-19-12-27-23(31-19)16-2-1-9-28(13-16)22(29)14-30-18-7-8-21(26)20(25)11-18/h3-8,11-12,16H,1-2,9-10,13-14H2/t16-/m0/s1
InChIKeyZUWOQAOFUGLNKD-INIZCTEOSA-N
MW463.34 g/mol
LogP5.50
Rot. Bonds6

About 2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 125026628) has the molecular formula C23H21Cl2FN2O3 and a molecular weight of 463.34 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
PubChem CID125026628
Molecular FormulaC23H21Cl2FN2O3
Molecular Weight463.34 g/mol
Exact Mass462.09
IUPAC Name2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)c(Cl)c1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C23H21Cl2FN2O3/c24-17-5-3-15(4-6-17)10-19-12-27-23(31-19)16-2-1-9-28(13-16)22(29)14-30-18-7-8-21(26)20(25)11-18/h3-8,11-12,16H,1-2,9-10,13-14H2/t16-/m0/s1
InChIKeyZUWOQAOFUGLNKD-INIZCTEOSA-N
XLogP5.50
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluorophenoxy)-1-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 110119789
1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 124996174
1-[(3R)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 124948495
1-[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
CID 132779987
1-[(3R)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 124990410
1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 125006336
1-[(3R)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 129457194
1-[3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 110119807
2-ethoxy-1-[(3R)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125009758
2-(4-fluorophenoxy)-1-[(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 124960666
1-[3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110119758
1-[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 125017490

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (CID 125026628) is 2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is ZUWOQAOFUGLNKD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O3/c24-17-5-3-15(4-6-17)10-19-12-27-23(31-19)16-2-1-9-28(13-16)22(29)14-30-18-7-8-21(26)20(25)11-18/h3-8,11-12,16H,1-2,9-10,13-14H2/t16-/m0/s1.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 463.34 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 125026628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).