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

C25H33ClN4O4 — CID 110164631

IUPAC2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(C)n(CC(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C25H33ClN4O4/c1-19-13-20(2)30(27-19)16-24(32)29-8-4-7-25(17-29,15-23(31)28-9-11-33-12-10-28)18-34-22-6-3-5-21(26)14-22/h3,5-6,13-14H,4,7-12,15-18H2,1-2H3
InChIKeyPWUMPDQIADCGLJ-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.09
Rot. Bonds7

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

2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110164631) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110164631
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC Name2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(C)n(CC(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C25H33ClN4O4/c1-19-13-20(2)30(27-19)16-24(32)29-8-4-7-25(17-29,15-23(31)28-9-11-33-12-10-28)18-34-22-6-3-5-21(26)14-22/h3,5-6,13-14H,4,7-12,15-18H2,1-2H3
InChIKeyPWUMPDQIADCGLJ-UHFFFAOYSA-N
XLogP3.09
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110079782
N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 124985555
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078169
5-amino-1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]pentan-1-one
CID 124968059
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 125001079
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124966929
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125023568
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125023569
tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 124998750
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124991164
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 110164631) is 2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone is Cc1cc(C)n(CC(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1.
What is the InChIKey of 2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is PWUMPDQIADCGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-19-13-20(2)30(27-19)16-24(32)29-8-4-7-25(17-29,15-23(31)28-9-11-33-12-10-28)18-34-22-6-3-5-21(26)14-22/h3,5-6,13-14H,4,7-12,15-18H2,1-2H3.
What are the key properties of 2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 489.02 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110164631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).