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

C22H29ClN4O2 — CID 24817059

IUPAC1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C22H29ClN4O2/c1-16-14-17(2)27(25-16)12-3-11-24-22(29)19-6-9-21(28)26(15-19)13-10-18-4-7-20(23)8-5-18/h4-5,7-8,14,19H,3,6,9-13,15H2,1-2H3,(H,24,29)
InChIKeyNOAKQWVLJASASJ-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.14
Rot. Bonds8

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

1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide (PubChem CID 24817059) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
PubChem CID24817059
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C22H29ClN4O2/c1-16-14-17(2)27(25-16)12-3-11-24-22(29)19-6-9-21(28)26(15-19)13-10-18-4-7-20(23)8-5-18/h4-5,7-8,14,19H,3,6,9-13,15H2,1-2H3,(H,24,29)
InChIKeyNOAKQWVLJASASJ-UHFFFAOYSA-N
XLogP3.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 42241137
(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 26407076
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 24791193
(3R)-N-[2-(4-chlorophenyl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 95221049
1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
CID 72838964
(3R)-1-[(4-chlorophenyl)methyl]-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide
CID 25385822
(3S)-1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 25370090
1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
CID 24793091
(3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
CID 25274345
(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
CID 25446525
1-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-6-oxopiperidine-3-carboxamide
CID 45203519
N-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 72920179

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide (CID 24817059) is 1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide is Cc1cc(C)n(CCCNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is NOAKQWVLJASASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-16-14-17(2)27(25-16)12-3-11-24-22(29)19-6-9-21(28)26(15-19)13-10-18-4-7-20(23)8-5-18/h4-5,7-8,14,19H,3,6,9-13,15H2,1-2H3,(H,24,29).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide?
1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 416.95 g/mol, XLogP of 3.14, 8 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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24817059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).