(3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione

C21H20BrClN2O3 — CID 1369124

IUPAC(3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H20BrClN2O3/c22-15-3-1-14(2-4-15)21(28)9-11-24(12-10-21)18-13-19(26)25(20(18)27)17-7-5-16(23)6-8-17/h1-8,18,28H,9-13H2/t18-/m0/s1
InChIKeyMTTYCBNKKGILGD-SFHVURJKSA-N
MW463.76 g/mol
LogP3.72
Rot. Bonds3

About (3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 1369124) has the molecular formula C21H20BrClN2O3 and a molecular weight of 463.76 g/mol. Its IUPAC name is (3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID1369124
Molecular FormulaC21H20BrClN2O3
Molecular Weight463.76 g/mol
Exact Mass462.03
IUPAC Name(3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H20BrClN2O3/c22-15-3-1-14(2-4-15)21(28)9-11-24(12-10-21)18-13-19(26)25(20(18)27)17-7-5-16(23)6-8-17/h1-8,18,28H,9-13H2/t18-/m0/s1
InChIKeyMTTYCBNKKGILGD-SFHVURJKSA-N
XLogP3.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.76
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1115587
(3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1041111
(3S)-1-(4-bromophenyl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 1034992
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1353414
1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3116096
1-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2832597
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
1-(4-bromophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pyrrolidine-2,5-dione
CID 5172400
(3S)-1-(4-bromophenyl)-3-(4-chloroanilino)pyrrolidine-2,5-dione
CID 1116618
(3S)-1-(4-bromophenyl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidine-2,5-dione
CID 8008090
(3R)-1-(4-bromophenyl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidine-2,5-dione
CID 7784115

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione (CID 1369124) is (3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione is O=C1C[C@H](N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is MTTYCBNKKGILGD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20BrClN2O3/c22-15-3-1-14(2-4-15)21(28)9-11-24(12-10-21)18-13-19(26)25(20(18)27)17-7-5-16(23)6-8-17/h1-8,18,28H,9-13H2/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 463.76 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1369124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).