(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione

C19H18ClF2N5O3 — CID 92752870

IUPAC(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C19H18ClF2N5O3/c20-19(21,22)30-14-4-2-13(3-5-14)27-16(28)12-15(17(27)29)25-8-10-26(11-9-25)18-23-6-1-7-24-18/h1-7,15H,8-12H2/t15-/m0/s1
InChIKeyJJMPDCYWLDYAGF-HNNXBMFYSA-N
MW437.83 g/mol
LogP2.10
Rot. Bonds5

About (3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione

(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 92752870) has the molecular formula C19H18ClF2N5O3 and a molecular weight of 437.83 g/mol. Its IUPAC name is (3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID92752870
Molecular FormulaC19H18ClF2N5O3
Molecular Weight437.83 g/mol
Exact Mass437.11
IUPAC Name(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C19H18ClF2N5O3/c20-19(21,22)30-14-4-2-13(3-5-14)27-16(28)12-15(17(27)29)25-8-10-26(11-9-25)18-23-6-1-7-24-18/h1-7,15H,8-12H2/t15-/m0/s1
InChIKeyJJMPDCYWLDYAGF-HNNXBMFYSA-N
XLogP2.10
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2832597
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
CID 1038557
1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 3901669
3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
CID 3678386
(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1238469
(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 98263453
(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1115570
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 125117567
(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1300263
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 24512306
(3R)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1115587

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 92752870) is (3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of (3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is JJMPDCYWLDYAGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O3/c20-19(21,22)30-14-4-2-13(3-5-14)27-16(28)12-15(17(27)29)25-8-10-26(11-9-25)18-23-6-1-7-24-18/h1-7,15H,8-12H2/t15-/m0/s1.
What are the key properties of (3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 437.83 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 92752870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).