2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone

C26H35ClN4O3 — CID 110079782

IUPAC2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(C)n(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)n1
InChIInChI=1S/C26H35ClN4O3/c1-20-15-21(2)31(28-20)18-25(33)30-13-9-26(10-14-30,17-24(32)29-11-4-3-5-12-29)19-34-23-8-6-7-22(27)16-23/h6-8,15-16H,3-5,9-14,17-19H2,1-2H3
InChIKeyADTRKGBNNBBARE-UHFFFAOYSA-N
MW487.04 g/mol
LogP4.24
Rot. Bonds7

About 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone

2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 110079782) has the molecular formula C26H35ClN4O3 and a molecular weight of 487.04 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID110079782
Molecular FormulaC26H35ClN4O3
Molecular Weight487.04 g/mol
Exact Mass486.24
IUPAC Name2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(C)n(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)n1
InChIInChI=1S/C26H35ClN4O3/c1-20-15-21(2)31(28-20)18-25(33)30-13-9-26(10-14-30,17-24(32)29-11-4-3-5-12-29)19-34-23-8-6-7-22(27)16-23/h6-8,15-16H,3-5,9-14,17-19H2,1-2H3
InChIKeyADTRKGBNNBBARE-UHFFFAOYSA-N
XLogP4.24
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079935
2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110164631
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110079755
N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 124985555
1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 110079750
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110079742
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 110079760
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079815
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079016
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone (CID 110079782) is 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone is Cc1cc(C)n(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)n1.
What is the InChIKey of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is ADTRKGBNNBBARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O3/c1-20-15-21(2)31(28-20)18-25(33)30-13-9-26(10-14-30,17-24(32)29-11-4-3-5-12-29)19-34-23-8-6-7-22(27)16-23/h6-8,15-16H,3-5,9-14,17-19H2,1-2H3.
What are the key properties of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 487.04 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110079782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).