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

C25H33ClN4O4 — CID 110079935

IUPAC2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(C)n(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)n1
InChIInChI=1S/C25H33ClN4O4/c1-19-14-20(2)30(27-19)17-24(32)28-8-6-25(7-9-28,16-23(31)29-10-12-33-13-11-29)18-34-22-5-3-4-21(26)15-22/h3-5,14-15H,6-13,16-18H2,1-2H3
InChIKeyRJVAPZURENZHPF-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.09
Rot. Bonds7

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

2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone (PubChem CID 110079935) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
PubChem CID110079935
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC Name2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(C)n(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)n1
InChIInChI=1S/C25H33ClN4O4/c1-19-14-20(2)30(27-19)17-24(32)28-8-6-25(7-9-28,16-23(31)29-10-12-33-13-11-29)18-34-22-5-3-4-21(26)15-22/h3-5,14-15H,6-13,16-18H2,1-2H3
InChIKeyRJVAPZURENZHPF-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-piperidin-1-ylethanone
CID 110079782
2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110164631
2-[1-(3-chlorobenzoyl)-4-[(3-chlorophenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079907
2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079910
2-[4-[(3-chlorophenoxy)methyl]-1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079915
1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 110079921
2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079902
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
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110079755
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 110080420

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-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone (CID 110079935) is 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone is Cc1cc(C)n(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)n1.
What is the InChIKey of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is RJVAPZURENZHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-19-14-20(2)30(27-19)17-24(32)28-8-6-25(7-9-28,16-23(31)29-10-12-33-13-11-29)18-34-22-5-3-4-21(26)15-22/h3-5,14-15H,6-13,16-18H2,1-2H3.
What are the key properties of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-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-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110079935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).