1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

C22H29ClN4O2 — CID 24817090

IUPAC1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCCn1nc(C)c(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)c1C
InChIInChI=1S/C22H29ClN4O2/c1-4-27-16(3)20(15(2)25-27)13-24-22(29)18-7-10-21(28)26(14-18)12-11-17-5-8-19(23)9-6-17/h5-6,8-9,18H,4,7,10-14H2,1-3H3,(H,24,29)
InChIKeyYGPZMRMBBVENCW-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.27
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 24817090) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID24817090
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCCn1nc(C)c(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)c1C
InChIInChI=1S/C22H29ClN4O2/c1-4-27-16(3)20(15(2)25-27)13-24-22(29)18-7-10-21(28)26(14-18)12-11-17-5-8-19(23)9-6-17/h5-6,8-9,18H,4,7,10-14H2,1-3H3,(H,24,29)
InChIKeyYGPZMRMBBVENCW-UHFFFAOYSA-N
XLogP3.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide (CID 24817090) is 1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide is CCn1nc(C)c(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)c1C.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is YGPZMRMBBVENCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-4-27-16(3)20(15(2)25-27)13-24-22(29)18-7-10-21(28)26(14-18)12-11-17-5-8-19(23)9-6-17/h5-6,8-9,18H,4,7,10-14H2,1-3H3,(H,24,29).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide?
1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 416.95 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24817090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).