2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide

C22H24ClFN2O4 — CID 124962740

IUPAC2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)COc2cccc(F)c2)C1
InChIInChI=1S/C22H24ClFN2O4/c23-16-4-1-6-18(10-16)30-15-22(12-20(25)27)8-3-9-26(14-22)21(28)13-29-19-7-2-5-17(24)11-19/h1-2,4-7,10-11H,3,8-9,12-15H2,(H2,25,27)/t22-/m0/s1
InChIKeyHKZNCTJNCKTEHM-QFIPXVFZSA-N
MW434.90 g/mol
LogP3.42
Rot. Bonds8

About 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide (PubChem CID 124962740) has the molecular formula C22H24ClFN2O4 and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide
PubChem CID124962740
Molecular FormulaC22H24ClFN2O4
Molecular Weight434.90 g/mol
Exact Mass434.14
IUPAC Name2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)COc2cccc(F)c2)C1
InChIInChI=1S/C22H24ClFN2O4/c23-16-4-1-6-18(10-16)30-15-22(12-20(25)27)8-3-9-26(14-22)21(28)13-29-19-7-2-5-17(24)11-19/h1-2,4-7,10-11H,3,8-9,12-15H2,(H2,25,27)/t22-/m0/s1
InChIKeyHKZNCTJNCKTEHM-QFIPXVFZSA-N
XLogP3.42
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-1-[2-(3-fluorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 125017342
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl]acetamide
CID 125010812
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124990759
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110079068
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125006010
2-[3-[(3-chlorophenoxy)methyl]-1-(pyrazine-2-carbonyl)piperidin-3-yl]acetamide
CID 110079451
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125014466
2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
CID 110079431
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]acetamide
CID 124956229
2-[3-[(3-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-3-yl]acetamide
CID 110164885
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 124971945
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
CID 125019912

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide (CID 124962740) is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide is NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)COc2cccc(F)c2)C1.
What is the InChIKey of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide?
The InChIKey is HKZNCTJNCKTEHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24ClFN2O4/c23-16-4-1-6-18(10-16)30-15-22(12-20(25)27)8-3-9-26(14-22)21(28)13-29-19-7-2-5-17(24)11-19/h1-2,4-7,10-11H,3,8-9,12-15H2,(H2,25,27)/t22-/m0/s1.
What are the key properties of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide?
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide has a molecular weight of 434.90 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 124962740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).