(3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide

C23H26ClN3O2 — CID 93059092

IUPAC(3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H26ClN3O2/c24-18-6-8-20(9-7-18)27-15-12-21(23(27)29)22(28)25-19-10-13-26(14-11-19)16-17-4-2-1-3-5-17/h1-9,19,21H,10-16H2,(H,25,28)/t21-/m0/s1
InChIKeyMIYSYOWGJZUUAL-NRFANRHFSA-N
MW411.93 g/mol
LogP3.47
Rot. Bonds5

About (3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide

(3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 93059092) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is (3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID93059092
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name(3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H26ClN3O2/c24-18-6-8-20(9-7-18)27-15-12-21(23(27)29)22(28)25-19-10-13-26(14-11-19)16-17-4-2-1-3-5-17/h1-9,19,21H,10-16H2,(H,25,28)/t21-/m0/s1
InChIKeyMIYSYOWGJZUUAL-NRFANRHFSA-N
XLogP3.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-chlorophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 94079940
(3R)-1-(4-chlorophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 95056108
(3S)-N-(1-benzylpiperidin-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 42234773
(2S,3S)-N-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxamide
CID 70841676
N-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 42656174
(3S)-N-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 39354010
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)-2-oxopyrrolidine-3-carboxamide
CID 111462855
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46048883
(3S)-1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 93330917
(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94490782
(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 94079978

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 93059092) is (3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is MIYSYOWGJZUUAL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c24-18-6-8-20(9-7-18)27-15-12-21(23(27)29)22(28)25-19-10-13-26(14-11-19)16-17-4-2-1-3-5-17/h1-9,19,21H,10-16H2,(H,25,28)/t21-/m0/s1.
What are the key properties of (3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide?
(3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 93059092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).