(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide

C22H23ClN4O3 — CID 95733164

IUPAC(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1
InChIInChI=1S/C22H23ClN4O3/c23-18-13-17(27-14-16(21(24)29)12-20(27)28)6-7-19(18)25-8-10-26(11-9-25)22(30)15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H2,24,29)/t16-/m0/s1
InChIKeySKAYMNFUWYZBEJ-INIZCTEOSA-N
MW426.90 g/mol
LogP2.14
Rot. Bonds4

About (3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 95733164) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is (3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID95733164
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1
InChIInChI=1S/C22H23ClN4O3/c23-18-13-17(27-14-16(21(24)29)12-20(27)28)6-7-19(18)25-8-10-26(11-9-25)22(30)15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H2,24,29)/t16-/m0/s1
InChIKeySKAYMNFUWYZBEJ-INIZCTEOSA-N
XLogP2.14
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879679
methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879671
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50879059
ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879670
1-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 50896096
(3R)-1-(3-chloro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94077492
1-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50896042
1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50895960
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
CID 805199
1-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697775
(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42579807
1-(4-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697901

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide (CID 95733164) is (3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide is NC(=O)[C@H]1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SKAYMNFUWYZBEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c23-18-13-17(27-14-16(21(24)29)12-20(27)28)6-7-19(18)25-8-10-26(11-9-25)22(30)15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H2,24,29)/t16-/m0/s1.
What are the key properties of (3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95733164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).