1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

C26H35ClN4O3 — CID 110079742

IUPAC1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C26H35ClN4O3/c1-29-22(10-13-28-29)8-9-24(32)31-16-11-26(12-17-31,19-25(33)30-14-3-2-4-15-30)20-34-23-7-5-6-21(27)18-23/h5-7,10,13,18H,2-4,8-9,11-12,14-17,19-20H2,1H3
InChIKeyJKGHVGMCDLIFDT-UHFFFAOYSA-N
MW487.04 g/mol
LogP4.10
Rot. Bonds8

About 1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 110079742) has the molecular formula C26H35ClN4O3 and a molecular weight of 487.04 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID110079742
Molecular FormulaC26H35ClN4O3
Molecular Weight487.04 g/mol
Exact Mass486.24
IUPAC Name1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C26H35ClN4O3/c1-29-22(10-13-28-29)8-9-24(32)31-16-11-26(12-17-31,19-25(33)30-14-3-2-4-15-30)20-34-23-7-5-6-21(27)18-23/h5-7,10,13,18H,2-4,8-9,11-12,14-17,19-20H2,1H3
InChIKeyJKGHVGMCDLIFDT-UHFFFAOYSA-N
XLogP4.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 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) is 1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is JKGHVGMCDLIFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O3/c1-29-22(10-13-28-29)8-9-24(32)31-16-11-26(12-17-31,19-25(33)30-14-3-2-4-15-30)20-34-23-7-5-6-21(27)18-23/h5-7,10,13,18H,2-4,8-9,11-12,14-17,19-20H2,1H3.
What are the key properties of 1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 487.04 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 110079742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).