(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

C22H25BrN4O2 — CID 25344191

IUPAC(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)CC1
InChIInChI=1S/C22H25BrN4O2/c1-25-10-12-26(13-11-25)19-8-4-18(5-9-19)24-22(29)16-14-21(28)27(15-16)20-6-2-17(23)3-7-20/h2-9,16H,10-15H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeySWHLHSQGADIMSF-MRXNPFEDSA-N
MW457.37 g/mol
LogP3.19
Rot. Bonds4

About (3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 25344191) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID25344191
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)CC1
InChIInChI=1S/C22H25BrN4O2/c1-25-10-12-26(13-11-25)19-8-4-18(5-9-19)24-22(29)16-14-21(28)27(15-16)20-6-2-17(23)3-7-20/h2-9,16H,10-15H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeySWHLHSQGADIMSF-MRXNPFEDSA-N
XLogP3.19
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.19
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

N-(4-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113190069
(3S)-1-(4-bromophenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1109935
(3R)-1-(4-bromophenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39348541
1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55582549
1-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113186011
(3R)-1-(4-bromophenyl)-N-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1366068
(3S)-1-(4-bromophenyl)-N-(4-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1286829
(3S)-1-(4-bromophenyl)-N-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 7207517
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41156033
5-oxo-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 46422723
1-(4-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187469
1-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2889867

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 25344191) is (3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is CN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)CC1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SWHLHSQGADIMSF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25BrN4O2/c1-25-10-12-26(13-11-25)19-8-4-18(5-9-19)24-22(29)16-14-21(28)27(15-16)20-6-2-17(23)3-7-20/h2-9,16H,10-15H2,1H3,(H,24,29)/t16-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 457.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 25344191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).