(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide

C23H26BrClN4O3 — CID 118721299

IUPAC(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C23H26BrClN4O3/c24-17-1-4-19(5-2-17)28-9-11-29(12-10-28)22(31)15-27-8-7-16(14-27)23(32)26-18-3-6-21(30)20(25)13-18/h1-6,13,16,30H,7-12,14-15H2,(H,26,32)/t16-/m1/s1
InChIKeyKPKZCYYTVDFXPA-MRXNPFEDSA-N
MW521.84 g/mol
LogP3.42
Rot. Bonds5

About (3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide

(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 118721299) has the molecular formula C23H26BrClN4O3 and a molecular weight of 521.84 g/mol. Its IUPAC name is (3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
PubChem CID118721299
Molecular FormulaC23H26BrClN4O3
Molecular Weight521.84 g/mol
Exact Mass520.09
IUPAC Name(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C23H26BrClN4O3/c24-17-1-4-19(5-2-17)28-9-11-29(12-10-28)22(31)15-27-8-7-16(14-27)23(32)26-18-3-6-21(30)20(25)13-18/h1-6,13,16,30H,7-12,14-15H2,(H,26,32)/t16-/m1/s1
InChIKeyKPKZCYYTVDFXPA-MRXNPFEDSA-N
XLogP3.42
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.84
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide (CID 118721299) is (3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(Br)cc3)CC2)C1.
What is the InChIKey of (3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is KPKZCYYTVDFXPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26BrClN4O3/c24-17-1-4-19(5-2-17)28-9-11-29(12-10-28)22(31)15-27-8-7-16(14-27)23(32)26-18-3-6-21(30)20(25)13-18/h1-6,13,16,30H,7-12,14-15H2,(H,26,32)/t16-/m1/s1.
What are the key properties of (3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?
(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 521.84 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118721299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).