(2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide

C26H33ClN4O2 — CID 11784647

IUPAC(2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C26H33ClN4O2/c27-22-10-6-11-23(20-22)30-18-16-29(17-19-30)14-5-4-13-28-25(32)24-12-7-15-31(24)26(33)21-8-2-1-3-9-21/h1-3,6,8-11,20,24H,4-5,7,12-19H2,(H,28,32)/t24-/m0/s1
InChIKeyHCIIIHBTLQASRG-DEOSSOPVSA-N
MW469.03 g/mol
LogP3.66
Rot. Bonds8

About (2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide

(2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide (PubChem CID 11784647) has the molecular formula C26H33ClN4O2 and a molecular weight of 469.03 g/mol. Its IUPAC name is (2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide
PubChem CID11784647
Molecular FormulaC26H33ClN4O2
Molecular Weight469.03 g/mol
Exact Mass468.23
IUPAC Name(2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C26H33ClN4O2/c27-22-10-6-11-23(20-22)30-18-16-29(17-19-30)14-5-4-13-28-25(32)24-12-7-15-31(24)26(33)21-8-2-1-3-9-21/h1-3,6,8-11,20,24H,4-5,7,12-19H2,(H,28,32)/t24-/m0/s1
InChIKeyHCIIIHBTLQASRG-DEOSSOPVSA-N
XLogP3.66
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide (CID 11784647) is (2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)c1ccccc1.
What is the InChIKey of (2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide?
The InChIKey is HCIIIHBTLQASRG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33ClN4O2/c27-22-10-6-11-23(20-22)30-18-16-29(17-19-30)14-5-4-13-28-25(32)24-12-7-15-31(24)26(33)21-8-2-1-3-9-21/h1-3,6,8-11,20,24H,4-5,7,12-19H2,(H,28,32)/t24-/m0/s1.
What are the key properties of (2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide?
(2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide has a molecular weight of 469.03 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoyl-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11784647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).