2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone

C23H29ClN4O4 — CID 110079910

IUPAC2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
SMILESCn1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)n1
InChIInChI=1S/C23H29ClN4O4/c1-26-8-5-20(25-26)22(30)28-9-6-23(7-10-28,16-21(29)27-11-13-31-14-12-27)17-32-19-4-2-3-18(24)15-19/h2-5,8,15H,6-7,9-14,16-17H2,1H3
InChIKeyOUWDYQWIGFXPJP-UHFFFAOYSA-N
MW460.96 g/mol
LogP2.62
Rot. Bonds6

About 2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone

2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone (PubChem CID 110079910) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
PubChem CID110079910
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Name2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
SMILESCn1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)n1
InChIInChI=1S/C23H29ClN4O4/c1-26-8-5-20(25-26)22(30)28-9-6-23(7-10-28,16-21(29)27-11-13-31-14-12-27)17-32-19-4-2-3-18(24)15-19/h2-5,8,15H,6-7,9-14,16-17H2,1H3
InChIKeyOUWDYQWIGFXPJP-UHFFFAOYSA-N
XLogP2.62
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone (CID 110079910) is 2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone is Cn1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)n1.
What is the InChIKey of 2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is OUWDYQWIGFXPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-26-8-5-20(25-26)22(30)28-9-6-23(7-10-28,16-21(29)27-11-13-31-14-12-27)17-32-19-4-2-3-18(24)15-19/h2-5,8,15H,6-7,9-14,16-17H2,1H3.
What are the key properties of 2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone?
2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 460.96 g/mol, XLogP of 2.62, 6 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-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110079910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).